[ CAS No. 7789-45-9 ] {[proInfo.proName]}

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Quality Control of [ 7789-45-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 7789-45-9 ]

Product Citations

Grafting well-defined polymers onto unsaturated PVDF using thiol-ene reactions

Ting-Chih Lin ; Piotr Mocny ; Martin Cvek , et al. Polymer,2024,126848. DOI: 10.1016/j.polymer.2024.126848

Abstract: Poly(vinylidene fluoride) (PVDF) is commonly used in membranes, lithium-ion battery binders, and coatings due to its thermal and chemical robustness. Nevertheless, PVDF-based copolymers can broaden the application scope and performance capabilities of pristine PVDF. PVDF has been modified via grafting-from reactions. However, grafting density and graft length, two important properties of graft copolymers, cannot be accurately determined. Herein, we used grafting-onto thiol-ene reactions as a method to modify PVDF. The molar mass of pre-synthesized, thiol-terminated polymers were accurately determined, and grafting densities were calculated. Unsaturated sites were generated through dehydrofluorination and dehydrochlorination in PVDF and P(VDF-co-chlorotrifluoroethylene) (PVDF-CTFE). Various conditions were studied, including the molar mass and chemical structure of grafts, the degree of thiol substitution, and thiol-ene reaction mechanisms. Base-catalyzed Michael addition with secondary thiols performed best, with the highest grafting density calculated to be about 4 chains per PVDF chain. Despite the low grafting density, changes in material properties between the product and starting materials were observed, validating this controlled method for PVDF modification.

Keywords: poly(vinylidene fluoride) ; Controlled radical polymerization ; Thiol-eneGrafting-onto

Purchased from AmBeed: 16858-01-8 ; 7789-45-9

Product Details of [ 7789-45-9 ]

CAS No. :	7789-45-9	MDL No. :	MFCD00010970
Formula :	Br₂Cu	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QTMDXZNDVAMKGV-UHFFFAOYSA-L
M.W :	223.35	Pubchem ID :	24611
Synonyms :

Calculated chemistry of [ 7789-45-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	3
Num. arom. heavy atoms :	0
Fraction Csp3 :	None
Num. rotatable bonds :	0
Num. H-bond acceptors :	None
Num. H-bond donors :	None
Molar Refractivity :	17.85
TPSA :	0.0 ?2

Pharmacokinetics

GI absorption :	None
BBB permeant :	None
P-gp substrate :	None
CYP1A2 inhibitor :	None
CYP2C19 inhibitor :	None
CYP2C9 inhibitor :	None
CYP2D6 inhibitor :	None
CYP3A4 inhibitor :	None
Log Kp (skin permeation) :	None cm/s

Lipophilicity

Log Po/w (iLOGP) :	None
Log Po/w (XLOGP3) :	None
Log Po/w (WLOGP) :	None
Log Po/w (MLOGP) :	None
Log Po/w (SILICOS-IT) :	None
Consensus Log Po/w :	None

Druglikeness

Lipinski :	None
Ghose :	None
Veber :	None
Egan :	None
Muegge :	None
Bioavailability Score :	None

Water Solubility

Log S (ESOL) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None
Log S (Ali) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None
Log S (SILICOS-IT) :	None
Solubility :	None mg/ml ; None mol/l
Class :	None

Medicinal Chemistry

PAINS :	None alert
Brenk :	None alert
Leadlikeness :	None
Synthetic accessibility :	None

Safety of [ 7789-45-9 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501	UN#:	3260
Hazard Statements:	H302-H314-H410	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 7789-45-9 ]

* 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.

Upstream synthesis route of [ 7789-45-9 ]
Downstream synthetic route of [ 7789-45-9 ]

[ 7789-45-9 ] Synthesis Path-Upstream 1~1

1
[ 7789-45-9 ]
[ 99-93-4 ]
[ 61791-99-9 ]

Reference： [1] Patent: EP2216052, 2010, A1,

[ 7789-45-9 ] Synthesis Path-Downstream 1~19

1
[ 7789-45-9 ]
[ 224311-51-7 ]
bis(2-(di-tert-butylphosphino)biphenylcopper(I) bromide) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	In methanol; for 0.25h;Heating / reflux;	50 ml of degassed, anhydrous methanol were heated to reflux temperature, and 2.36 g (7.9 mmol) of 2-(di-tert-butylphosphino)biphenyl were added slowly to the methanol until the phosphine compound was completely dissolved. Subsequently, 0.59 g (2.6 mmol) of copper(II) bromide was added to the solution in portions. After the copper bromide had been added, the solution was heated to reflux temperature for a further 15 min, and then the solution was cooled. After the solution had been cooled, a solid precipitated out and was filtered off, and was washed with a little ethanol and diethyl ether and subsequently dried. 0.93 g (1.1 mmol) of the abovementioned compound was obtained. The yield was 80percent of theory.

Reference： [1]Patent: US2004/198997,2004,A1 .Location in patent: Page/Page column 5

2
[ 540-80-7 ]
[ 4106-66-5 ]
[ 7789-45-9 ]
[ 26608-06-0 ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile;	Step (a) 3-Bromo-dibenzofuran 3-Amino-dibenzofuran (15 g, 81.9 mmoles) was added in portions to a suspension of cupric bromide (21.9 g, 98.2 mmoles) and tert.-butyl nitrite (12.66 g, 122.8 mmoles) in 350 mL of acetonitrile. This mixture was heated to reflux for 2 hours and then stirred for 16 hours at room temperature. The reaction was partitioned between 1 M HCl and diethyl ether. The diethyl ether layer was washed with brine, dried over magnesium sulfate, filtered, and concentrated to give an oily solid. Chromatography gave the title compound as a yellowish solid.

Reference： [1]Patent: US2003/32665,2003,A1

3
[ 38430-55-6 ]
[ 7789-45-9 ]
[ 81590-55-8 ]

Yield	Reaction Conditions	Operation in experiment
	In chloroform; ethyl acetate;	A. 4-Bromoacetyl-benzoic acid ethyl ester Copper(II) bromide (2.47 g, 10.9 mmol) was suspended in ethyl acetate (7.5 ml) and the solution was subsequently heated to reflux. To the reaction was added a solution of <strong>[38430-55-6]4-acetyl-benzoic acid ethyl ester</strong> (960.8 mg, 5.00 mmol) in chloroform (20 ml). After the mixture had stirred at reflux for 24 hours, the precipitate was removed via suction filtration and the resulting filtrate was partitioned between ethyl acetate and saturated NaHCO3 solution. The ethyl acetate layer was dried over MgSO4, filtered and concentrated under vacuum to give the titled compound as a white solid: 1 H NMR (CDCl3)delta 8.13 (m, 2H), 8.01 (m, 2H), 4.45 (s, 2H), 4.39 (q, J=7.2 Hz, 2H), 1.40 (t, J=7.2 Hz, 3H).

Reference： [1]Patent: US6071935,2000,A

4
[ 50850-93-6 ]
[ 7789-45-9 ]
[ 99073-88-8 ]

Yield	Reaction Conditions	Operation in experiment
	With tert.-butylnitrite; In acetonitrile;	Step 2 2-Bromo-6-ethoxycarbonylbenzothiazole A mixture of copper(II) bromide (2.70 g, 12.09 mmol) and anhydrous acetonitrile (50 mL) was purged with nitrogen, cooled in an ice bath, treated with tert-butyl nitrite (1.8 mL, 15.13 mmol), stirred 10 minutes at 0-5 C., and then treated with solid 2-amino-6ethoxycarbonylbenzothiazole (2.24 g, 10.08 mmol). The cooling bath was removed and the mixture was stirred at room temperature for 2 hours. The mixture was diluted with water (300 mL) and extracted with ether (2*100 mL). The extracts were filtered to remove copper salts, then washed with water (100 mL) and brine (100 mL), dried over sodium sulfate, filtered and evaporated under vacuum to provide crude 2-bromo-6-ethoxycarbonylbenzothiazole (1.90 g) as an orange-tan solid. 1 H NMR (CDCl3, 500 MHz) delta1.42 (t, CH3), 4.42 (q, CH2), 8.02 (d, H-4), 8.15 (dd, H-5), and 8.53 (d, H-7). 13 C NMR (CDCl3, 125.7 MHz) delta14.3, 61.5, 122.5, 122.9, 127.8, 137.2, 142.3, 155.0, and 156.7.
	With tert.-butylnitrite; In acetonitrile;	Step 2 2-Bromo-6-ethoxycarbonylbenzothiazole A mixture of copper(II) bromide (2.70 g, 12.09 mmol) and anhydrous acetonitrile (50 mL) was purged with nitrogen, cooled in an ice bath, treated with tert-butyl nitrite (1.8 mL, 15.13 mmol), stirred 10 minutes at 0-5 C., and then treated with solid 2-amino-6 -ethoxycarbonylbenzothiazole (2.24 g, 10.08 mmol). The cooling bath was removed and the mixture was stirred at room temperature for 2 hours. The mixture was diluted with water (300 mL) and extracted with diethyl ether (2*100 mL). The extracts were filtered to remove copper salts, then washed with water (100 mL) and brine (100 mL), dried over sodium sulfate, filtered and evaporated under vacuum to provide crude 2-bromo-6-ethoxycarbonylbenzothiazole (1.90 g) as an orange-tan solid. 1 H NMR (CDCl3, 500 MHz) delta1.42 (t, CH3), 4.42 (q, CH2), 8.02(d, H-4), 8.15 (dd, H-5), and 8.53 (d, H-7). 13 C NMR (CDCl3, 125.7 MHz) delta14.3, 61.5, 122.5, 122.9, 127.8, 137.2, 142.3, 155.0, and 165.7.
	With tert.-butylnitrite; In acetonitrile;	Step 2 2-Bromo-6-ethoxycarbonylbenzothiazole A mixture of copper(II) bromide (2.70 g, 12.09 mmol) and anhydrous acetonitrile (50 mL) was purged with nitrogen, cooled in an ice bath, treated with tert-butyl nitrite (1.8 mL, 15.13 mmol), stirred 10 minutes at 0-5 C., and then treated with solid 2-amino-6 ethoxycarbonylbenzothiazole (2.24 g, 10.08 mmol). The cooling bath was removed and the mixture was stirred at room temperature for 2 hours. The mixture was diluted with water (300 mL) and extracted with diethyl ether (2*100 mL). The extracts were filtered to remove copper salts, then washed with water (100 mL) and brine (100 mL), dried over sodium sulfate, filtered and evaporated under vacuum to provide crude 2-bromo-6-ethoxycarbonylbenzothiazole (1.90 g) as an orange-tan solid. 1 H NMR (CDCl3, 500 MHz) delta1.42 (t, CH3), 4.42 (q, CH2), 8.02(d, H-4), 8.15 (dd, H-5), and 8.53 (d, H-7). 13 C NMR (CDCl3, 125.7 MHz) delta14.3, 61.5, 122.5, 122.9, 127.8, 137.2, 142.3, 155.0, and 165.7.

Reference： [1]Patent: US5496816,1996,A
[2]Patent: US5498777,1996,A
[3]Patent: US5538964,1996,A

5
[ 2645-22-9 ]
[ 7789-45-9 ]
Cu₂Br₄(4,4'-dithiodipyridine) [ No CAS ]

Reference： [1]Polyhedron,1989,vol. 8,p. 1545 - 1548

6
[ 59-66-5 ]
[ 109-76-2 ]
[ 7789-45-9 ]
bis(5-acetamidato-1,3,4-thiadiazole-2-sulfonamide-N)bis(1,3-propanediamine)copper(II) [ No CAS ]

Reference： [1]Inorganica Chimica Acta,1992,vol. 192,p. 129 - 138

7
[ 288-16-4 ]
[ 7789-45-9 ]
[ 46142-46-5 ]

Reference： [1]Polyhedron,1998,vol. 17,p. 1843 - 1850

8
[ 15518-10-2 ]
[ 7789-45-9 ]
Cu⁽²⁺⁾*OCH₂CH(CH₃)CH₂NH₂^(1-)*Br^(1-)=Cu(OCH₂CH(CH₃)CH₂NH₂)Br [ No CAS ]

Reference： [1]Inorganica Chimica Acta,1983,vol. 73,p. 153 - 158

9
[ 123-91-1 ]
[ 322-46-3 ]
[ 7789-45-9 ]
[dibromo(dioxane)(1,4,5-triazanaphthalene)copper(II)]-dioxane (1/1) [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2009,vol. 362,p. 4422 - 4429

10
[ 322-46-3 ]
[ 7789-45-9 ]
[ 1191909-75-7 ]

Reference： [1]Inorganica Chimica Acta,2009,vol. 362,p. 4422 - 4429

11
[ 322-46-3 ]
[ 7789-45-9 ]
[dibromo(1,4,5-triazanaphthalene)copper(II)] [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2009,vol. 362,p. 4422 - 4429

12
[ 6154-04-7 ]
[ 7789-45-9 ]
catena-poly[[dibromidocopper(II)]-bis(μ-2-methyl-2H-tetrazol-5-amine)κ2N4:N5;κ2N5:N4] [ No CAS ]

Reference： [1]Acta Crystallographica, Section C: Crystal Structure Communications,2010,vol. 66,p. m114-m117

13
[ 64-17-5 ]
[ 56-95-1 ]
[ 7789-45-9 ]
C₂₂H₃₀Br₄Cl₂Cu₂N₁₀*2C₂H₆O [ No CAS ]

Reference： [1]Journal of Thermal Analysis and Calorimetry,2013,vol. 111,p. 1189 - 1195

14
[ 56-95-1 ]
[ 7789-45-9 ]
C₂₂H₃₀Br₂Cl₂CuN₁₀*1.5H₂O [ No CAS ]

Reference： [1]Journal of Thermal Analysis and Calorimetry,2013,vol. 111,p. 1189 - 1195

15
lanthanum(III) oxalate nonahydrate [ No CAS ]
[ 7732-18-5 ]
[ 4385-76-6 ]
[ 7789-45-9 ]
[La₆(μ₃-OH)₂(oxalate)₃(4-pyridin-4-yl-benzonate)₁₂Cu₁₁(μ₃-Br)₆(μ₂-Br)₃]·8H₂O [ No CAS ]

Reference： [1]Chemistry - A European Journal,2014,vol. 20,p. 2704 - 2711

16
lanthanum(III) oxalate nonahydrate [ No CAS ]
[ 4385-76-6 ]
[ 7789-45-9 ]
6C₁₂H₈NO₂^(1-)*4C₁₂H₉NO₂*2La⁽³⁺⁾*2Cu⁽²⁺⁾*2C₂O₄^(2-) [ No CAS ]

Reference： [1]CrystEngComm,2014,vol. 16,p. 4091 - 4094

17
[ 246847-98-3 ]
[ 7789-45-9 ]
bis(2-amino-5-chloro-3-fluoropyridine)dibromocopper(II) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%	In acetonitrile; at 20℃; for 168h;	CuBr2 (0.1198 g, 0.536 mM) in 11 mL of acetonitrile was added to 2-amino-5-chloro-3- fluoropyridine (0.1498 g, 1.02 mM) in 5 mL of acetonitrile, generating a dark green solution, which was left to evaporate at room temperature. After one week, dark prisms (purple when crushed) were recovered by vacuum filtration, washed with cold acetonitrile, and allowed to air dry to give 0.1891 g (35%). Single crystals (dark plates) were grown through recrystallization of the prisms from acetonitrile. CHN Calcd (found) for C10H8N4F2Cl2CuBr2: C, 23.26(23.08); H, 1.56(1.74); N, 10.84(10.36) %. IR (KBr) nu-3330 br, 1634 s (delta HNH), 1601 m, 1574 w, 1485 s, 1419 m, 1338 w, 1207 s, 1094 w, 936 m, 890 w, 880 m, 802 w, 697 w, 566 w cm-1.

Reference： [1]Journal of Coordination Chemistry,2014,vol. 67,p. 3953 - 3971

18
[ 246847-98-3 ]
[ 10035-10-6 ]
[ 7789-45-9 ]
bis(2-amino-5-chloro-3-fluoropyridinium) tetrabromocuprate(II) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 20℃; for 1008h;	CuBr2 (0.1295 g, 0.0579mM) in 2mL of water was added to 2-amino-5-chloro-3 -fluoropyridine (0.1402 g, 0.0957mM) in 2.6mL of 6M HBr, yielding a dark red solution which was left to evaporate at room temperature until the volume reduced to 2 mL (~three months) and was subsequently placed in a desiccator. After six weeks, purple plates were recovered by vacuum filtration, washed with cold water, and allowed to air dry to give 0.2298 g (33%). CHN Calcd (found) for C10H10N4F2Cl2CuBr4: C, 17.71(17.51); H, 1.48(1.82); N, 8.25(7.92) %. IR (KBr) nu-3289m, 3238m, 3147m, 3037m (nu N-H, C-H) 1669 s (delta HNH), 1615 s, 1567 s, 1411m, 1339 m, 1281 m, 1190 m, 937m, 802 w, 757 w, 663 w, 563 w cm-1.

Reference： [1]Journal of Coordination Chemistry,2014,vol. 67,p. 3953 - 3971

19
[ 2305-79-5 ]
[ 7789-45-9 ]
tetrakis(4,5,6,7-tetrahydro-1H-indazole-kN<SUP>2</SUP>)copper(II) bromide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; for 12h;Reflux;	Compound 2 was synthesized by slow addition of ethanolic solution of <strong>[2305-79-5]4,5,6,7-tetrahydro-1H-indazole</strong> (0.488 g, 4.0 mmol) to CuBr2 (0.223 g, 1.0 mmol, solution in the same solvent).The reaction mixture was heated to reflux as discussed above; the color of the solutionchanged from light blue to red. The stirring was continued for 12 h to ensure maximumproduct formation. The reaction mixture was kept for crystallization at ambient temperature.After a few days, red blocks of the desired complex were grown, separated from the motherliquor and a crystal of suitable dimensions was characterized by X-ray diffraction.M.p. = 155-157 C.

Reference： [1]Journal of Coordination Chemistry,2017,vol. 70,p. 4054 - 4069

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P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 7789-45-9 ] {[proInfo.proName]}

Quality Control of [ 7789-45-9 ]

Related Doc. of [ 7789-45-9 ]

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Calculated chemistry of [ 7789-45-9 ] Expand+

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Application In Synthesis of [ 7789-45-9 ]

[ 7789-45-9 ] Synthesis Path-Upstream 1~1

[ 7789-45-9 ] Synthesis Path-Downstream 1~19

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