4-CYANO-3,5-DIFLUORO BENZALDEHYDE
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4-CYANO-3,5-DIFLUORO BENZALDEHYDE
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CAS No:
433939-88-9
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Formula:
Notavailable
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Chemical Name:
4-CYANO-3,5-DIFLUORO BENZALDEHYDE
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Synonyms:
2,6-DIFLUORO-4-FORMYLBENZONITRILE
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CAS No:
4-CYANO-3,5-DIFLUORO BENZALDEHYDE Use and Manufacturing
2, 6-Difluoro-4[(methylsulfinyl)(methylthio)methyl]benzonitrile (2.17 g, 8.32 mmol; see step (i) above) was dissolved in 90 mL of THF and 3.5 mL of concentrated sulfuric acid was added. (1.3g, 7.78 mmol) was dissolved in THF (20 mL) and cooled to 0C, under nitrogen. Phenyl magnesium chloride (3.9 mL, 7.8 mmol, 2 M in THF) was added, slowly via syringe and the mixture was stirred for 10 minutes then quenched with 1N aqueous HCl (75 mL). The aqueous phase was extracted into ethyl acetate (3x30 mL). The combined organics were dried over sodium sulfate, concentrated and purified by silica gel chromatography (ethyl acetate/hexanes) to afford 2, 6-difluoro-4-(hydroxyphenylmethyl)benzonitrile. Yield 73%.1H-NMR (300 MHz, CDCl3) delta 7.43-7.28 (m, 5H), 7.15 (d, 2H, J=8.4 Hz), 5.83 (d, 1H, J=3 Hz). LC/MS [M+H]+ 246.2.
Computed Properties
Molecular Weight:167.11
XLogP3:1.3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:167.01827004
Monoisotopic Mass:167.01827004
Topological Polar Surface Area:40.9
Heavy Atom Count:12
Complexity:210
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-CYANO-3,5-DIFLUORO BENZALDEHYDE
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