2-[4-(hydroxymethyl)phenyl]acetonitrile

• ChemBase ID: 245233
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N#CCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC#N
• InChI: InChI=1S/C9H9NO/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,11H,5,7H2
• InChIKey: VLWFTSRLCNJFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(hydroxymethyl)phenyl]acetonitrile
• Synonyms: 2-[4-(hydroxymethyl)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD12911541
• PubChem SID: 164301143
• PubChem CID: 10997183

CALCULATED PROPERTIES

• Acid pKa: 14.163758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9015932
• LogD (pH = 7.4): 0.90159315
• Log P: 0.9015932
• Molar Refractivity: 43.1608 cm^3
• Polarizability: 16.302399 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.526

Product Information

• Purity: 95%