4-(hydroxymethyl)-3-methylbenzonitrile

• ChemBase ID: 241876
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: N#Cc1cc(c(cc1)CO)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)CO
• InChI: InChI=1S/C9H9NO/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,11H,6H2,1H3
• InChIKey: FWFZOFOJIGRTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-3-methylbenzonitrile
• IUPAC Traditional name: 4-(hydroxymethyl)-3-methylbenzonitrile
• Synonyms: 4-(hydroxymethyl)-3-methylbenzonitrile

Database IDs

• MDL Number: MFCD18394344
• PubChem SID: 164297786
• PubChem CID: 18327896

CALCULATED PROPERTIES

• Acid pKa: 14.938031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5754136
• LogD (pH = 7.4): 1.5754136
• Log P: 1.5754136
• Molar Refractivity: 43.6367 cm^3
• Polarizability: 16.376114 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.986

Product Information

• Purity: 95%