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181073-82-5

181073-82-5 Structure

181073-82-5 Structure
IdentificationBack Directory
[Name]

4-CYANO-2,6-DIFLUOROBENZOIC ACID
[CAS]

181073-82-5
[Synonyms]

Benzoic acid, 4-cyano-2,6-difluoro-
4-Cyano-2,6-difluorobenzoic acid 95%
[Molecular Formula]

C8H3F2NO2
[MDL Number]

MFCD09835199
[MOL File]

181073-82-5.mol
[Molecular Weight]

183.11
Chemical PropertiesBack Directory
[Boiling point ]

303.9±42.0 °C(Predicted)
[density ]

1.51±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

1.68±0.10(Predicted)
[Appearance]

White to light yellow Solid
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

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

P280-P305+P351+P338-P310
[HS Code ]

2926907090
Spectrum DetailBack Directory
[Spectrum Detail]

4-CYANO-2,6-DIFLUOROBENZOIC ACID(181073-82-5)1HNMR
Hazard InformationBack Directory
[Synthesis]

3,5-DIFLUORO-4-FORMYLBENZONITRILE

467442-15-5

4-CYANO-2,6-DIFLUOROBENZOIC ACID

181073-82-5

Step b: Synthesis of 4-cyano-2,6-difluorobenzoic acid To a solution of 3,5-difluoro-4-formylbenzonitrile (0.2 g, 1.1 mmol) in dimethyl sulfoxide (10 mL) was added an aqueous solution of potassium dihydrogen phosphate (0.41 g, 2.9 mmol, dissolved in 0.4 mL of water) and sodium chlorite (0.216 g, 2.3 mmol, dissolved in 4 mL of water) in sequence. The reaction was carried out at room temperature with stirring for about 1 hour. After completion of the reaction, the reaction mixture was diluted with water (100 mL) and the aqueous phase was extracted with ethyl acetate (3 x 100 mL). The organic layers were combined, dried with anhydrous sodium sulfate, filtered and concentrated to give 4-cyano-2,6-difluorobenzoic acid (200 mg, 91.32% yield) as a white solid. 1H NMR (400 MHz, DMSO-d6): δ 7.95 (d, J = 7.53 Hz, 2H).

[References]

[1] Patent: WO2012/160464, 2012, A1. Location in patent: Page/Page column 69
[2] Patent: US2014/155398, 2014, A1. Location in patent: Paragraph 0415
[3] Patent: WO2011/28685, 2011, A1. Location in patent: Page/Page column 77; 78
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