2-hydroxy-4-methylbenzonitrile

• ChemBase ID: 68633
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: C(#N)c1c(cc(cc1)C)O
• Canonical SMILES: N#Cc1ccc(cc1O)C
• InChI: InChI=1S/C8H7NO/c1-6-2-3-7(5-9)8(10)4-6/h2-4,10H,1H3
• InChIKey: WAFLXCCXXVMUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methylbenzonitrile
• IUPAC Traditional name: 2-hydroxy-4-methylbenzonitrile
• Synonyms: 2-Hydroxy-4-methylbenzonitrile

Database IDs

• CAS Number: 18495-14-2
• MDL Number: MFCD02261941
• PubChem SID: 162034363
• PubChem CID: 14388656

CALCULATED PROPERTIES

• Acid pKa: 8.191794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0383222
• LogD (pH = 7.4): 1.9746763
• Log P: 2.0391982
• Molar Refractivity: 38.8017 cm^3
• Polarizability: 14.526034 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%