3-hydroxy-4-methylbenzonitrile

• ChemBase ID: 70272
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: C(#N)c1cc(c(cc1)C)O
• Canonical SMILES: N#Cc1ccc(c(c1)O)C
• InChI: InChI=1S/C8H7NO/c1-6-2-3-7(5-9)4-8(6)10/h2-4,10H,1H3
• InChIKey: UXNPMDKLHYMKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3816-66-8
• MDL Number: MFCD08361769
• PubChem SID: 162035995
• PubChem CID: 17750920

CALCULATED PROPERTIES

• Acid pKa: 8.786795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.038975
• LogD (pH = 7.4): 2.0218377
• Log P: 2.0391982
• Molar Refractivity: 38.8017 cm^3
• Polarizability: 14.524824 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.046

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%