4-fluoro-3-(hydroxymethyl)benzonitrile

• ChemBase ID: 276293
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N#Cc1cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(C#N)ccc1F
• InChI: InChI=1S/C8H6FNO/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3,11H,5H2
• InChIKey: XNUXONXEQMBVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 4-fluoro-3-(hydroxymethyl)benzonitrile
• Synonyms: 4-fluoro-3-(hydroxymethyl)benzonitrile; 4-Fluoro-3-hydroxymethyl-benzonitrile

Database IDs

• CAS Number: 856931-47-0
• MDL Number: MFCD11213689
• PubChem SID: 164332203
• PubChem CID: 43165064

CALCULATED PROPERTIES

• Acid pKa: 14.364636
• 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: 14.312614 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%; 97%