ChemicalBook--->CAS DataBase List--->872091-83-3

872091-83-3

872091-83-3 Structure

872091-83-3 Structure
IdentificationBack Directory
[Name]

4-CHLORO-3-CYANOMETHYL-BENZOIC ACID METHYL ESTER
[CAS]

872091-83-3
[Synonyms]

3-Cyanomethyl-4-chlorobenzoic acid methyl ester
4-CHLORO-3-CYANOMETHYL-BENZOIC ACID METHYL ESTER
3-Cyanomethyl-4-Chorobenzoic Acid Methyl Ester (en)
Benzoic acid, 4-chloro-3-(cyanomethyl)-, methyl ester
[Molecular Formula]

C10H8ClNO2
[MDL Number]

MFCD09263465
[MOL File]

872091-83-3.mol
[Molecular Weight]

209.63
Chemical PropertiesBack Directory
[density ]

1.266
[storage temp. ]

Inert atmosphere,Room Temperature
[Appearance]

White to off-white Solid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

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

P260-P280-P301+P312
[HS Code ]

2916399090
Hazard InformationBack Directory
[Synthesis]

Methyl 3-(Bromomethyl)-4-chlorobenzoate

220464-68-6

Trimethylsilyl cyanide

7677-24-9

4-CHLORO-3-CYANOMETHYL-BENZOIC ACID METHYL ESTER

872091-83-3

Step 2: Synthesis of intermediate 2 A mixture of Intermediate 1 (methyl 3-(bromomethyl)-4-chlorobenzoate, 1.00 g, 3.80 mmol), trimethylcyanosilane (TMSCN, 0.56 g, 5.69 mmol), and potassium carbonate (K2CO3, 786 mg, 5.69 mmol) in acetonitrile (CH3CN, 50 mL) was heated to reflux for 16 hours. After completion of the reaction, the mixture was cooled to room temperature, filtered to remove insoluble material and the filtrate was concentrated. The resulting crude product was purified by silica gel column chromatography using a hexane solution of 5-10% ethyl acetate (EtOAc) as eluent to afford the target product methyl 3-cyanomethyl-4-chlorobenzoate (590 mg, 75% yield) as a white solid. 1H NMR (400 MHz, CDCl3) δ: 8.18 (d, 1H), 7.99 (dd, 1H), 7.52 (d, 1H), 3.94 (s, 3H), 3.88 (s, 2H).

[References]

[1] Patent: WO2014/144737, 2014, A1. Location in patent: Paragraph 00777
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