2-(hydroxymethyl)benzonitrile

• ChemBase ID: 180064
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: C(#N)c1c(cccc1)CO
• Canonical SMILES: N#Cc1ccccc1CO
• InChI: InChI=1S/C8H7NO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,10H,6H2
• InChIKey: NWRXEGKWQXAEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 2-(hydroxymethyl)benzonitrile
• Synonyms: 2-(Hydroxymethyl)benzonitrile

Database IDs

• CAS Number: 89942-45-0
• PubChem SID: 164235974
• PubChem CID: 13625334

CALCULATED PROPERTIES

• Acid pKa: 14.685038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0619923
• LogD (pH = 7.4): 1.0619922
• Log P: 1.0619923
• Molar Refractivity: 38.5955 cm^3
• Polarizability: 14.611168 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true