ChemicalBook--->CAS DataBase List--->948549-53-9

948549-53-9

948549-53-9 Structure

948549-53-9 Structure
IdentificationBack Directory
[Name]

3-BROMO-4-CHLOROBENZONITRILE
[CAS]

948549-53-9
[Synonyms]

3-broMo -4-benzene nitrile
3-Bromo-4-Chlorobenzinitrle
3-BROMO-4-CHLOROBENZONITRILE
Benzonitrile, 3-bromo-4-chloro-
[Molecular Formula]

C7H3BrClN
[MDL Number]

MFCD09025661
[MOL File]

948549-53-9.mol
[Molecular Weight]

216.46
Chemical PropertiesBack Directory
[Boiling point ]

260.2±20.0 °C(Predicted)
[density ]

1.74±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C7H3BrClN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
[InChIKey]

GTTSCQCUEKBTNZ-UHFFFAOYSA-N
[SMILES]

C(#N)C1=CC=C(Cl)C(Br)=C1
Questions And AnswerBack Directory
[Uses]

3-Bromo-4-chlorobenzonitrile is a pharmaceutical intermediate obtained by bromination of 4-chlorobenzonitrile. 3-Bromo-4-chlorobenzonitrile can be used to prepare 2-(3-cyano-4-(4-cyanophenyl)phenyl)-4-methyl-1,3-seleno-5-carboxylic acid, a compound used for the treatment and/or prevention of hyperuricemia, as well as for treating gout, arthritis, or heart failure caused by hyperuricemia.
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302+H312+H332-H315-H319-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[Hazard Codes ]

Xn
[Risk Statements ]

22
[HazardClass ]

IRRITANT
[HS Code ]

2926907090
Hazard InformationBack Directory
[Chemical Properties]

Off-white crystalline
[Synthesis]

4-Chlorobenzonitrile

623-03-0

3-BROMO-4-CHLOROBENZONITRILE

948549-53-9

General procedure for the synthesis of 3-bromo-4-chlorobenzonitrile from p-chlorobenzonitrile: 5-chlorobenzonitrile (5 g, 3.63 mmol) was added to 100 mL of 70% sulfuric acid solution, and potassium bromate (6.5 g, 5.98 mmol) was added slowly under stirring conditions. After the addition was completed, the reaction was continued with stirring at room temperature for 4 hours. At the end of the reaction, the product was collected by filtration and dried to give a white solid (5.5 g). The product was analyzed by gas chromatography (GC) with 98% purity and 70% yield.

[References]

[1] Patent: CN103524456, 2016, B. Location in patent: Paragraph 0053; 0055; 0057-0059
Spectrum DetailBack Directory
[Spectrum Detail]

3-BROMO-4-CHLOROBENZONITRILE(948549-53-9)1HNMR
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