4-hydroxy-3-methylbenzonitrile

• ChemBase ID: 267757
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: N#Cc1cc(c(cc1)O)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C8H7NO/c1-6-4-7(5-9)2-3-8(6)10/h2-4,10H,1H3
• InChIKey: WTTADDGUHFYGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methylbenzonitrile
• IUPAC Traditional name: 4-hydroxy-3-methylbenzonitrile
• Synonyms: 4-hydroxy-3-methylbenzonitrile

Database IDs

• MDL Number: MFCD11848762
• PubChem SID: 164323667
• PubChem CID: 10964560

CALCULATED PROPERTIES

• Acid pKa: 8.180967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.038299
• LogD (pH = 7.4): 1.973081
• Log P: 2.0391982
• Molar Refractivity: 38.8017 cm^3
• Polarizability: 14.524357 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.046

Product Information

• Purity: 95%