3,5-difluoro-4-(hydroxymethyl)benzonitrile

• ChemBase ID: 287907
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: N#Cc1cc(F)c(CO)c(F)c1
• Canonical SMILES: OCc1c(F)cc(cc1F)C#N
• InChI: InChI=1S/C8H5F2NO/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2,12H,4H2
• InChIKey: ZHIOVKVPSNAAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 3,5-difluoro-4-(hydroxymethyl)benzonitrile
• Synonyms: 3,5-Difluoro-4-(hydroxymethyl)benzonitrile

Database IDs

• CAS Number: 228421-83-8
• MDL Number: MFCD11847159
• PubChem SID: 180673438
• PubChem CID: 46941412

CALCULATED PROPERTIES

• Acid pKa: 13.9460125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3473961
• LogD (pH = 7.4): 1.347396
• Log P: 1.3473961
• Molar Refractivity: 39.0283 cm^3
• Polarizability: 14.118479 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%