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[ CAS No. 16611-67-9 ] {[proInfo.proName]}

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Chemical Structure| 16611-67-9
Chemical Structure| 16611-67-9
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Quality Control of [ 16611-67-9 ]

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Product Details of [ 16611-67-9 ]

CAS No. :16611-67-9 MDL No. :MFCD00079746
Formula : C13H8Cl2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :FAVKIHMGRWRACA-UHFFFAOYSA-N
M.W : 251.11 Pubchem ID :458188
Synonyms :

Calculated chemistry of [ 16611-67-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.34
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 4.38
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 4.05
Log Po/w (SILICOS-IT) : 4.65
Consensus Log Po/w : 3.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00662 mg/ml ; 0.0000263 mol/l
Class : Moderately soluble
Log S (Ali) : -4.45
Solubility : 0.00881 mg/ml ; 0.0000351 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.1
Solubility : 0.000199 mg/ml ; 0.000000794 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 16611-67-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16611-67-9 ]

* 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 [ 16611-67-9 ]

[ 16611-67-9 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 16611-67-9 ]
  • [ 124-41-4 ]
  • (2,5-dichlorophenyl)(phenyl)methanol [ No CAS ]
  • 2
  • [ 16611-67-9 ]
  • (2,5-dichlorophenyl)(phenyl)methanol [ No CAS ]
  • 3
  • [ 16611-67-9 ]
  • 2,5-dichloro-benzophenone oxime [ No CAS ]
  • 4
  • [ 106-46-7 ]
  • [ 98-88-4 ]
  • [ 16611-67-9 ]
YieldReaction ConditionsOperation in experiment
97% With sodium hydroxide;aluminium trichloride; In water; toluene; Example 1 2,5-Dichlorobenzophenone To a 22 L, three-necked flask fitted with a thermometer, mechanical stirrer and a Vigreux column connected to an aqueous NaOH scrubbing tower, was added 1,4-dichlorobenzene (3 Kg, 26.4 mol) and benzoyl chloride (2.6 Kg, 18.55 mol). The mixture was heated to 80 C. to give a homogeneous solution. Aluminum chloride (5.5 Kg, 41.25 mol) was added over 12 min. with stirring. (The molar ratio of reactants was 2.2:1.4:1.0 (AlCl3: Dichlorobenzene:Benzoyl Chloride)). The resulting mixture was heated to 140 C. over 60 min followed by heating to 175 C. over 30 min. Heating was stopped at 175 C. The mixture was allowed to cool to 80 C. over two hours and poured into a well stirred mixture of ice and water (ca. 25 L water and 15 Kg of ice) over 30 min. The organic solid was collected by filtration and dissolved in 7 L of toluene. The solution was washed with aqueous sodium bicarbonate and dried. Toluene was removed by distillation. Pure 2,5-dichlorobenzophenone was isolated in 80% yield after recrystallization from hexane and toluene. Gas chromatography indicated an absolute yield of 97%.
64% aluminium trichloride; Example 11 A mixture of 5.4 g of 1,4-dichlorobenzene, 4.2 g of aluminum chloride and 0.5 ml of benzoyl chloride was stirred at 170 C. Additional benzoyl chloride, up to a total of 4 g, was slowly added to the mixture over 2.5 hours, and the resulting mixture was stirred for another hour at 170 C. The molar ratio of reactants was 1.1/1.3/ (AClCl3:Dichlorobenzene:Benzoyl Chloride). After work-up of the crude mixture as in Examples 7 through 10, 2,5-dichlorobenzophenone was obtained in 64% yield, as determined by gas chromatography using 3-chlorobenzophenone as the internal standard.
  • 5
  • [ 106-46-7 ]
  • [ 36967-85-8 ]
  • [ 16611-67-9 ]
  • 6
  • [ 16611-67-9 ]
  • [ 23974-72-3 ]
  • [ 88048-89-9 ]
  • 7
  • [ 16611-67-9 ]
  • [ 1937-19-5 ]
  • [ 146470-09-9 ]
  • 8
  • [ 16611-67-9 ]
  • [ 109-81-9 ]
  • [ 2898-12-6 ]
  • 9
  • [ 56-23-5 ]
  • [ 16611-67-9 ]
  • KOH [ No CAS ]
  • [ 106-46-7 ]
  • [ 65-85-0 ]
  • 10
  • [ 16611-67-9 ]
  • KMnO4 [ No CAS ]
  • aqueous NaOH [ No CAS ]
  • [ 50-79-3 ]
  • 13
  • [ 5721-63-1 ]
  • [ 16611-67-9 ]
  • [ 2524-64-3 ]
  • 14
  • [ 16611-67-9 ]
  • poly(2,5-benzophenone), Mn 5.56E4 g/mol, [η] 1.15 dl/g; monomer(s): 2,5-dichlorobenzophenone [ No CAS ]
  • 15
  • [ 2905-61-5 ]
  • [ 71-43-2 ]
  • [ 16611-67-9 ]
YieldReaction ConditionsOperation in experiment
General procedure: 2-Chloro-4-nitrobenzoic acid (201 mg, 1.0 mmol) and cyanuric chloride (368 mg, 2 mmol) in 2 mL CH2Cl2 were treated with pyridine (79 mg, 1.0 mmol) and irradiated in the microwave for 15 min at 50 C. Then, the resulting mixture was treated with FeCl3 (324 mg, 2.0 mmol) and irradiated in the microwave for 5 min at 30 C. Finally, 3 mL of toluene was added to the solution and irradiated in the microwave for 15 min at 70 C. Then the reaction mixture was filtered from Celite. The filtrate was washed with sodium thiosulphate followed by brine solution. The separated organic layer was dried on Na2SO4 and concentrated under reduced pressure to give pure product 6a (269.5 mg, 93% yield). Mp 110-112 C (lit. 1 111.2 C). 1H NMR (500 MHz, CDCl3): δ 2.39 (s, 3H), 7.26 (d, J = 7.45 Hz, 2H), 7.54 (d, J = 7.45 Hz, 1H), 7.61 (d, J = 6.85 Hz, 2H), 8.26 (dd, J = 6.85, 2.7 Hz, 1H), 8.30 (d, J = 7.4 Hz, 1H); 13C NMR (500 Hz, CDCl3): δ 21.4 (CH3), 122.0 (CH), 125.1 (CH), 129.6 (CH), 129.7 (CH), 130.15 (CH), 132.2 (C), 144.6 (C), 146.2 (C), 148.9 (C), 193.5 (CO); IR (cm-1): 638.3, 740.8, 801.5, 836.3, 863.0, 1000.7, 1025.9, 1052.5, 1005.1, 1133.9, 1158.3, 1180.7, 1272.5, 1294.3, 1315.8, 1349.1, 1403.2, 1449.5, 1461.2, 1528.8, 1573.3, 1595.7, 1607.9, 1673.9, 3087.5; GC/MS: 275 [M+]; HRMS: calcd for C14H10ClNO3: 275.0349. Found: 275.0467.
  • 16
  • [ 78650-61-0 ]
  • [ 16611-67-9 ]
  • bis{4-(4-isopropylbenzoyl)phenyl}-terminated poly(benzophenone-2,5-diyl), product of nickel(0)-catalyzed polymerization; monomer(s): 4-chloro-4-isopropylbenzophenone; 2,5-dichlorobenzophenone [ No CAS ]
  • 17
  • [ 78650-61-0 ]
  • [ 16611-67-9 ]
  • bis{4-(4-isopropylbenzoyl)phenyl}-terminated poly(benzophenone-2,5-diyl), product of nickel(0)-catalyzed polymerization, Mn 1.7E3 g/mol by GPC, PDI 1.7; monomer(s): 4-chloro-4-isopropylbenzophenone; 2,5-dichlorobenzophenone [ No CAS ]
  • 18
  • [ 78650-61-0 ]
  • [ 16611-67-9 ]
  • bis{4-(4-isopropylbenzoyl)phenyl}-terminated poly(benzophenone-2,5-diyl), product of nickel(0)-catalyzed polymerization, Mn 2.4E3 g/mol by GPC, PDI 1.8; monomer(s): 4-chloro-4-isopropylbenzophenone; 2,5-dichlorobenzophenone [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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