4-fluoro-2-(hydroxymethyl)benzonitrile

• ChemBase ID: 100343
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N#Cc1c(cc(cc1)F)CO
• Canonical SMILES: OCc1cc(F)ccc1C#N
• InChI: InChI=1S/C8H6FNO/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3,11H,5H2
• InChIKey: NJSSPVGHLXWQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 4-fluoro-2-(hydroxymethyl)benzonitrile
• Synonyms: 2-Cyano-5-fluorobenzyl alcohol; 4-Fluoro-2-(hydroxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD09864693
• PubChem SID: 162086528
• PubChem CID: 26986172

CALCULATED PROPERTIES

• Acid pKa: 14.505002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2046942
• LogD (pH = 7.4): 1.2046942
• Log P: 1.2046942
• Molar Refractivity: 38.8119 cm^3
• Polarizability: 14.313193 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant