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Chemical Structure| 14154-42-8 Chemical Structure| 14154-42-8

Structure of Chloroaluminum Phthalocyanine
CAS No.: 14154-42-8

Chemical Structure| 14154-42-8

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Product Details of [ 14154-42-8 ]

CAS No. :14154-42-8
Formula : C32H16AlClN8
M.W : 574.96
SMILES Code : C1(C([N-]C(C2=CC=CC=C2/3)=NC3=N/4)=N/5)=CC=CC=C1C5=N\C(C6=CC=CC=C6/7)=NC7=N/C8=C9C=CC=CC9=C4[N-]8.[Al+3].[Cl-]
MDL No. :MFCD00049386

Safety of [ 14154-42-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P273-P280-P305+P351+P338

Computational Chemistry of [ 14154-42-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 42
Num. arom. heavy atoms 27
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 8.0
Num. H-bond donors 0.0
Molar Refractivity 186.7
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

87.05 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

0.0
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

7.16
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.41
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

7.04
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

8.2
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

4.56

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-8.39
Solubility 0.00000234 mg/ml ; 0.0000000041 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-8.81
Solubility 0.000000892 mg/ml ; 0.0000000016 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-12.54
Solubility 0.0000000002 mg/ml ; 0.0 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Insoluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 Yes
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 Yes
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-4.72 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 2.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.17

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 4.88

Application In Synthesis of [ 14154-42-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 14154-42-8 ]

[ 14154-42-8 ] Synthesis Path-Downstream   1~25

  • 1
  • [ 7446-70-0 ]
  • [ 91-15-6 ]
  • [ 14154-42-8 ]
YieldReaction ConditionsOperation in experiment
92.5% With 1-Chloronaphthalene; In water; acetone; toluene; at 70 - 240℃; for 10h; Synthesis Example 5 Synthesis of chloroaluminum phthalocyanine (A method described in Synthesis Example 1 of Japanese Patent Kokai Publication No. H9(1997) 217020) Phthalonitrile (180.0 g, (1.41 mol)), 900 ml of 1-chloronaphthalene and 47.0 g (0.353 mol) of aluminum (III) chloride were charged into a four-necked flask, and heated and stirred under reflux at 240C for 6 hours. Thereafter, the reflux was stopped and the mixture was allowed to cool to a temperature of approximately 130C, and thereafter was filtered under heating, sprinkled and washed with 1800 ml of hot toluene (100C), 80 ml of toluene and 900 ml of acetone, and substituted with 100 ml of toluene. The obtained cake was stirred and refluxed in 750 ml of toluene for 3 hours, thereafter filtered under heating at 100C, and thereafter was washed with 1800 ml of hot toluene (100C), 180 ml of toluene and 900 ml of acetone, and the solvent was substituted with 400 ml of water. The obtained cake was added to 4500 ml of water and heat-dispersed at 70C for 1 hour. After being filtered under heating, the obtained cake was washed with 900 ml of acetone and 1000 ml of water, and dried at 70C to obtain 187.6 g of chloroaluminum phthalocyanine ClAlPc (yield: 92.5%).
92.5% Synthesis Example 7 Synthesis of chloroaluminum phthalocyanine ClAlPc (A method described in Synthesis Example 1 of Japanese Patent Laid-Open Publication No. H9(1997) 217020) 180.0 g (1.41 mol) of phthalonitrile, 900 ml of 1-chloronaphthalene and 47.0 g (0.353 mol) of aluminum (III) chloride were charged into a four-necked flask, and heated and stirred under reflux at a temperature of 240C for 6 hours. Thereafter, the reflux was stopped and the mixture stood to cool to a temperature of approximately 130C, and thereafter was filtered under heating, sprinkled and washed with 1800 ml of hot toluene (100C), 80 ml of toluene and 900 ml of acetone, and substituted with 100 ml of toluene. The obtained cake was stirred and refluxed in 750 ml of toluene for 3 hours, thereafter filtered under heating at a temperature of 100C, and thereafter was washed with 1800 ml of hot toluene (100C), 180 ml of toluene and 900 ml of acetone, and the solvent was substituted with 400 ml of water. The obtained cake was added to 4500 ml of water and heat-dispersed at a temperature of 70C for 1 hour. After being filtered under heating, the obtained cake was washed with 900 ml of acetone and 1000 ml of water, and dried at a temperature of 70C to obtain 187.6 g of chloroaluminum phthalocyanine ClAlPc (yields 92.5%).
84.5% at 200℃; for 15h; Example 1 Comparative Method-No Ammonium Salt A chloroaluminum phthalocyanine pigment (Pigment 1) was prepared by adding 614.4 g phthalonitrile, 160.0 g anhydrous aluminum(III) chloride and 3248 g dichlorotoluenes (isomer mixture) to a 4 L glass kettle. The reaction mixture was stirred as the temperature was raised to 200 C. over a period of two hours and maintained for an additional 13 hours at 200 C. before cooling to room temperature. After cooling, the solvent was removed by vacuum distillation to obtain a crude phthalocyanine reaction product. The crude phthalocyanine reaction product was purified by preparing a slurry in 2.5 L of 1% aqueous sulfuric acid and heating to 90 C. for two hours with stirring, followed by filtration at 90 C., washing with water until the filtrate was neutralized, and drying at 80 C. to obtain 582.35 g (84.5%) of a purified reaction product.
With 1,8-diazabicyclo[5.4.0]undec-7-ene; In pentan-1-ol; at 136℃; for 5h; 225 parts of phthalodinitrile and 78 parts of aluminum chloride anhydride were added to 1250 parts of n-amyl alcohol in a reaction vessel and stirred. To this, 266 parts of DBU (1,8-Diazabicyclo [5.4.0] undec-7-ene) was added, the temperature was raised and refluxed at 136 C. for 5 hours. The reaction solution cooled to 30 C. with stirring was injected into a mixed solvent of 5000 parts of methanol and 10000 parts of water under stirring to obtain a blue slurry. The slurry was filtered, washed with a mixed solvent of 2000 parts of methanol and 4000 parts of water, and dried to obtain 135 parts of chloroaluminum phthalocyanine

  • 2
  • [ 14154-42-8 ]
  • [ 7732-18-5 ]
  • PcAl-O-TiPc [ No CAS ]
YieldReaction ConditionsOperation in experiment
84.8% Concentrated sulfuric acid (176 g) was cooled to a temperature of 5C or less and a mixture of 2.9 g (0.005 mol) of <strong>[14154-42-8]chloroaluminum phthalocyanine</strong> and 2.9 g (0.005 mol) of titanylphthalocyanine was added thereto with keeping the temperature thereof, and was stirred at 5C for 2 hours. The mixture was dropped into 0.4L water and 0.8L of ice at 10C or less and dispersed for 2 hours. After standing for a while, the mixture was filtered under reduced pressure, and the obtained wet cake was sprinkled and washed with 2.0L of water. The wet cake and 0.7L of water were charged into a 2L beaker and dispersed at room temperature for 2 hours. After being filtered under reduced pressure, 1.5L of water was sprinkled on the obtained wet cake so as to wash. The wet cake, 0.2L of water and 0.15L of 25%-aqueous ammonia were charged into a 1L separable flask and dispersed at room temperature for 6 hours. After being filtered under reduced pressure, 1.5L of hot water and 1.5L of ion-exchanged water were sprinkled on the obtained wet cake so as to wash. The wet cake (30.4 g) was dried at 70C to obtain 4.8 g of blue solid represented by the following formula (yield: 84.8%). [] The results of elemental analysis of this compound (PcAl-O-TiPc, molecular weight: 1132.90) are shown in Table 4. [Table 4] CHNAlTiCalculated Value67.852.9419.782.384.23Found Value66.172.3918.352.244.90 An XRD spectrum of this compound is shown in Fig. 5. In addition, a mass spectrum of this compound by TOF-MS is shown in Fig. 6.
  • 3
  • [ 14154-42-8 ]
  • [ 7732-18-5 ]
  • PcAl-O-VPc [ No CAS ]
YieldReaction ConditionsOperation in experiment
89.8% Concentrated sulfuric acid (352 g) was cooled to a temperature of 5C or less and a mixture of 5.8 g (0.010 mol) of <strong>[14154-42-8]chloroaluminum phthalocyanine</strong> and 5.8 g (0.010 mol) of vanadyl phthalocyanine was added thereto with keeping the temperature thereof, and was stirred at 5C for 2 hours. This mixture was dropped into 0..5L water and 1.5L of ice at 10C or less and dispersed for 2 hours. After standing for a while, the mixture was filtered under reduced pressure, and the obtained wet cake was sprinkled and washed with 1.0L of water. The wet cake and 1.4L of water were charged into a 3L beaker and dispersed at room temperature for 2 hours. The wet cake, 0.4L of water and 0.2L of 25%-aqueous ammonia were charged into a 1L separable flask and dispersed at room temperature for 6 hours. After being filtered under reduced pressure, 1.5L of hot water and 1.5L of ion-exchanged water were sprinkled on the obtained wet cake so as to wash. The wet cake was dried at 70C to obtain 10.2 g of blue solid represented by the following formula (yield: 89.8%). [] The results of elemental analysis of this compound (PcAl-O-VPc, molecular weight: 1135.98) are shown in Table 5. [Table 5] CHNAlVCalculated Value67.672.9319.732.384.48Found Value69.432.4919.142.204.58
  • 4
  • [ 14154-42-8 ]
  • [ 7732-18-5 ]
  • μ-oxo aluminum/gallium phthalocyanine dimer [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% Concentrated sulfuric acid (357 g) was cooled by ice-methanol to a temperature of 5C or less and a mixture of 6.17 g (0.01 mol) of chlorogallium phthalocyanine obtained in Synthesis Example 4 and 5.75 g (0. 01 mol) of <strong>[14154-42-8]chloroaluminum phthalocyanine</strong> obtained in Synthesis Example 5 was added with keeping the temperature thereof, and was stirred at 5C or less for 2 hours. This was poured onto 1400 g of ice/600 ml of water while being stirred at 10C or less, and further dispersed for 1 hour after the pouring was completed. After standing for a while, the supernatant was removed and filtered. The cake was washed with 2000 ml of water, and dispersed into 1800 ml of water and suction-filtered. The cake was washed with 800 ml of water. The water-washed cake was added to 550 ml of hot water and 66 ml of 25%-aqueous ammonia and dispersed under reflux for 6 hours. After being filtered, the cake was washed with 600 ml of hot water (60C) and 1650 ml of ion exchange water (IEW). When pH and conductivity of the filtrate are an equal level to those of the ion exchange water, the cake was dried at 70C to obtain 10.5 g of blue solid (yield: 89.8%). Then, 9.0 g of the obtained blue solid and 150 ml of o-dichlorobenzene were charged into a 300 ml flask, and the obtained mixture was stirred at 170 to 180C. This mixture was refluxed and stirred for 10 hours with removing water to be produced. After being filtered under heating at 130C, the obtained wet cake was sprinkled and washed sequentially with 225 ml of hot DMF (110C), 45 ml of DMF, 90 ml of methanol and 225 ml of IEW, thereafter the obtained cake was dried at 70C to obtain 8.4 g (yield: 95%) of a solid including a mu-oxo aluminum/gallium phthalocyanine dimer (PcAl-O-GaPc) in a form of mixed polymorph.
  • 7
  • [ 14154-42-8 ]
  • [ 62905-64-0 ]
  • 9
  • [ 14154-42-8 ]
  • [ 791-28-6 ]
  • AlCl((C6H5)3PO)(C6H4C2N2)4 [ No CAS ]
  • 10
  • [ 14154-42-8 ]
  • tetrabutylammonium nitrite [ No CAS ]
  • [ 177902-08-8 ]
  • 11
  • [ 109-99-9 ]
  • [ 14154-42-8 ]
  • phthalocyaninato(aluminum)bis(tetrahydrofuran) [ No CAS ]
  • 12
  • [ 14154-42-8 ]
  • [ 100-66-3 ]
  • phthalocyaninato(aluminum)bis(anisole) [ No CAS ]
  • 13
  • [ 85-44-9 ]
  • [ 7446-70-0 ]
  • [ 57-13-6 ]
  • [ 14154-42-8 ]
  • 14
  • [ 7446-70-0 ]
  • [ 631-61-8 ]
  • [ 91-15-6 ]
  • [ 14154-42-8 ]
YieldReaction ConditionsOperation in experiment
74.5% at 200℃; for 12h; Example 6 Synthesis of Chloroaluminum Phthalocyanine Pigments Using Ammonium Acetate Without the Use of a Heavy Metal Catalyst A chloroaluminum phthalocyanine pigment (Pigment 6) was synthesized using equal molar ratios of an ammonium salt, ammonium acetate (CH3COONH4), and aluminum(III) chloride (AlCl3), without using a heavy metal catalyst, according to the following procedure. 76.80 g phthalonitrile, 20.00 g anhydrous aluminum(III) chloride, 11.79 g ammonium acetate and 406.0 g dichlorotoluenes (isomer mixture) were added to a 1 L glass kettle. The reaction mixture was stirred as the temperature was raised to 200 C. over a period of one hour and maintained for a total of 11 hours at 200 C. before cooling to room temperature. After cooling, the solvent was removed by vacuum distillation to obtain a crude phthalocyanine reaction product. The crude phthalocyanine reaction product was purified by preparing a slurry in 2.5 L of 1% aqueous sulfuric acid and heating to 90 C. for two hours with stirring, followed by filtration at 90 C., washing with water until the filtrate was neutralized, and drying at 80 C. to obtain 64.21 g (74.5%) of a purified reaction product.
  • 15
  • [ 7446-70-0 ]
  • [ 57-13-6 ]
  • [ 91-15-6 ]
  • [ 14154-42-8 ]
YieldReaction ConditionsOperation in experiment
99.26% With ammonium molybdate; at 200℃; for 12h; Example 2 Comparative Method-No Ammonium Salt A chloroaluminum phthalocyanine pigment (Pigment 2) was prepared by adding 153.6 g phthalonitrile, 40.00 g anhydrous aluminum(III) chloride, 32.00 g urea, 1.20 g ammonium dimolybdate and 812.0 g dichlorotoluenes (isomer mixture) to a 1 L glass kettle. The reaction mixture was stirred as the temperature was raised to 200 C. over a period of three hours and maintained for a total of nine hours at 200 C. before cooling to room temperature. After cooling, the solvent was removed by vacuum distillation to obtain a crude phthalocyanine reaction product. The crude phthalocyanine reaction product was purified by preparing a slurry in 1% aqueous sulfuric acid and heating to 90 C. for two hours with stirring, followed by filtration at 90 C., washing with water until the filtrate was neutralized, and drying at 80 C. to obtain a 99.26% yield of a purified reaction product.
  • 16
  • [ 7446-70-0 ]
  • [ 7664-41-7 ]
  • [ 91-15-6 ]
  • [ 14154-42-8 ]
YieldReaction ConditionsOperation in experiment
85.37% at 200℃; for 10.75h; Example 3 Comparative Method-No Ammonium Salt A chloroaluminum phthalocyanine pigment (Pigment 3) was prepared by adding 76.8 g phthalonitrile, 20.00 g anhydrous aluminum(III) chloride and 406.0 g dichlorotoluenes (isomer mixture) to a 1 L glass kettle. The reaction mixture was stirred as ammonia gas was bubbled beneath the reaction surface as the temperature was raised to 200 C. over a period of 1.25 hours. Ammonia gas was continuously bubbled into the reaction mixture over the next two hours while the temperature was maintained at 200 C. After the bubbling of ammonia gas was discontinued, the reaction mixture was maintained at 200 C. for an additional 7.5 hours (10.75 hours at 200 C. total) before cooling to room temperature. After cooling, the solvent was removed by vacuum distillation to obtain a crude phthalocyanine reaction product. The crude phthalocyanine reaction product was purified by preparing a slurry in 2.5 L of 1% aqueous sulfuric acid and heating to 90 C. for two hours with stirring, followed by filtration at 90 C., washing with water until the filtrate was neutralized, and drying at 80 C. to obtain 73.57 g (85.37%) of a purified reaction product.
  • 17
  • [ 7446-70-0 ]
  • [ 12125-02-9 ]
  • [ 91-15-6 ]
  • [ 14154-42-8 ]
YieldReaction ConditionsOperation in experiment
at 200℃; for 10.5h; Example 4 Synthesis of Chloroaluminum Phthalocyanine Pigments Using Ammonium Chloride Without the Use of a Heavy Metal Catalyst Several chloroaluminum phthalocyanine pigments were synthesized using varying molar ratios of ammonium chloride (NH4Cl) and aluminum(III) chloride (AlCl3) without using a heavy metal catalyst. Pigments 4A-4E were synthesized using 0.45:1, 0.9:1, 1:1, 1.8:1 and 3.6:1 molar equivalents of ammonium chloride to 53 aluminum(III) chloride, respectively, according to the following general procedure. Phthalonitrile, anhydrous aluminum(III) chloride, ammonium chloride and dichlorotoluenes (isomer mixture) were added to a 1 L glass kettle. The reaction mixture was stirred as the temperature was raised to 200 C. over a period of 1-1.5 hours and maintained for a total of 10.5 to 17 hours at 200 C. before cooling to room temperature. After cooling, the solvent was removed by vacuum distillation to obtain a crude phthalocyanine reaction product. The crude phthalocyanine reaction product was purified by preparing a slurry in 2.5 L of 1% aqueous sulfuric acid and heating to 90 C. for two hours with stirring, followed by filtration at 90 C., washing with water until the filtrate was neutralized, and drying at 80 C. to obtain a purified reaction product.
  • 18
  • [ 7446-70-0 ]
  • ammonium sulfate [ No CAS ]
  • [ 91-15-6 ]
  • [ 14154-42-8 ]
YieldReaction ConditionsOperation in experiment
89.11 g at 200℃; for 12h; Example 5 Synthesis of Chloroaluminum Phthalocyanine Pigments Using Ammonium Sulfate Without the Use of a Heavy Metal Catalyst A chloroaluminum phthalocyanine pigment (Pigment 5) was synthesized using equal molar ratios of ammonium sulfate ((NH4)2SO4) and aluminum(III) chloride (AlCl3), without using a heavy metal catalyst, according to the following procedure. 76.80 g phthalonitrile, 20.00 g anhydrous aluminum(III) chloride, 19.80 g ammonium sulfate and 406.0 g dichlorotoluenes (isomer mixture) were added to a 1 L glass kettle. The reaction mixture was stirred as the temperature was raised to 200 C. over a period of two hours and maintained for a total of 10 hours at 200 C. before cooling to room temperature. After cooling, the solvent was removed by vacuum distillation to obtain a crude phthalocyanine reaction product. The crude phthalocyanine reaction product was purified by preparing a slurry in 2.5 L of 1% aqueous sulfuric acid and heating to 90 C. for two hours with stirring, followed by filtration at 90 C., washing with water until the filtrate was neutralized, and drying at 80 C. to obtain 89.11 g (103%) of a purified reaction product.
  • 19
  • [ 14154-42-8 ]
  • [ 108-39-4 ]
  • m-cresol-Al(phthalocyanine) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene; at 115℃;Inert atmosphere; General procedure: Prophetic Example For example a mixture of C1-AlPc (0.50 g, 0.87 mmol) and m-cresol (3.20 g, 29.63 mmol) could be added to 25 mL of Toluene in an oven dried and degassed 100 ml glass reactor. The reaction mixture could be heated to 115 C. overnight under ultra-pure N2 gas. The crude product will be cooled to room temperature prior to being washed by basic aqueous solution (2M KOH) to remove excess phenol and dried under vacuum. In some cases the functionalized Pc can be washed with isopropanol (optionally ultrasonicated) and filtered to remove excess phenol. The resulting product will be characterized by 1H NMR spectroscopy (DMSO) and DART mass spectroscopy. Using similar conditions, m-cresol derivatives of AlPc, GaPc, InPc, (Scheme 1) could be synthesized in chlorobenzene and toluene.
  • 20
  • [ 14154-42-8 ]
  • [ 100-02-7 ]
  • p-nitrophenoxy aluminum phthalocyanine [ No CAS ]
  • 21
  • [ 14154-42-8 ]
  • [ 771-61-9 ]
  • pentauorophenoxy aluminum phthalocyanine [ No CAS ]
  • 22
  • [ 14154-42-8 ]
  • [ 7664-93-9 ]
  • [ 15554-15-1 ]
YieldReaction ConditionsOperation in experiment
at 20 - 40℃; for 3h; Subsequently, 100 parts of <strong>[14154-42-8]chloroaluminum phthalocyanine</strong> was slowly added to 1,200 parts of concentrated sulfuric acid at room temperature in a reaction vessel. After stirring at 40 C for 3 hours, a sulfuric acid solution was poured into 24000 parts of cold water at 3 C. The blue precipitate was filtered, washed with water and dried to obtain 92 parts of a compound represented by the following general formula (2) Thereby obtaining a phthalocyanine compound (PB-1).
  • 23
  • [ 14154-42-8 ]
  • [ 1643-19-2 ]
  • [ 773805-70-2 ]
  • [ 95-50-1 ]
  • C45H25AlN8O(1-)*2C16H36N(1+)*C6H4Cl2*Br(1-)*0.5C6H4Cl2 [ No CAS ]
  • 24
  • [ 7446-70-0 ]
  • [ 85-44-9 ]
  • [ 57-13-6 ]
  • [ 14154-42-8 ]
YieldReaction ConditionsOperation in experiment
With ammonium molybdate; at 175 - 180℃; for 4h; Phthalic anhydride 59.2 g (0.4 mol), urea 102 g (1.7 mol),13.34 g (0.1 mol) of aluminum chloride,6.2 g (0.005 mol) of ammonium molybdate are charged into a 1 liter three-necked round bottom flask and stirred under alkylbenzene or solventless,After heating, the mixture is reacted at 175 to 180 C for 4 hours.Phthalic anhydride is phthalic anhydride when water is mixed Reactivity is significantly reduced as it is hydrolyzed, and it is assumed that it is used under anhydrous conditions.Urea used a commonly used product.After cooling to room temperature, the reactant was dispersed in 1 liter of ethanol and filtered, and then, 5 liter three-necked flask was charged with 2 liters of 2.5 wt% hydrochloric acid solution, and the wet cake obtained by filtration was redispersed again, stirred for 3 hours, and filtered. .After filtration, the wet cake was washed with 1 wt% of 50 C caustic soda solution and treated until the filtrate was neutralized and neutral. Next, rinse with plenty of pH 7 distilled water of 15-20 . Then, the obtained wet cake was dried in an oven dryer to obtain aluminum chloride phthalocyanine.Elemental analysis and ICP of the compounds thus obtainedThe measurement results are listed in Table 1 below.Purity was analyzed as 99.37%
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  • [ 14154-42-8 ]
  • [ 7732-18-5 ]
  • [ 15554-15-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In acetone; at 50℃; for 4h; Example 2: Synthesis of Hydroxy Aluminum Phthalocyanine20 g (0.34 mol) of the aluminum chloride phthalocyanine compound of Example 1,200 ml of acetone and 20 ml of distilled water were added to a 1 liter three-necked round bottom flask, followed by stirring.It is hydrolyzed at 50 C. for 4 hours with sodium hydroxide as a catalyst and filtered.After filtration, wash the wet cake with distilled water until the filtrate is neutral. Then, the obtained wet cake was dried in an oven dryer to obtain hydroxy aluminum phthalocyanine.The elemental analysis and ICP measurement results of the compound thus obtained are shown in Table 2 below, and the overall purity was analyzed to be 99.15%.
 

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