3-fluoro-5-(hydroxymethyl)benzonitrile

• ChemBase ID: 245256
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N#Cc1cc(cc(c1)CO)F
• Canonical SMILES: OCc1cc(C#N)cc(c1)F
• InChI: InChI=1S/C8H6FNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2
• InChIKey: TVHYRQVLUQAAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 3-fluoro-5-(hydroxymethyl)benzonitrile
• Synonyms: 3-fluoro-5-(hydroxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD18394037
• PubChem SID: 164301166
• PubChem CID: 68662252

CALCULATED PROPERTIES

• Acid pKa: 14.683417
• 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: 14.313393 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%