3-hydroxy-2-methylbenzonitrile

• ChemBase ID: 294392
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: N#Cc1cccc(O)c1C
• Canonical SMILES: N#Cc1cccc(c1C)O
• InChI: InChI=1S/C8H7NO/c1-6-7(5-9)3-2-4-8(6)10/h2-4,10H,1H3
• InChIKey: BQAMEYNBQIHQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methylbenzonitrile
• IUPAC Traditional name: 3-hydroxy-2-methylbenzonitrile
• Synonyms: 3-Hydroxy-2-methylbenzonitrile

Database IDs

• CAS Number: 55289-04-8
• MDL Number: MFCD02683035
• PubChem SID: 180679923
• PubChem CID: 22616094

CALCULATED PROPERTIES

• Acid pKa: 8.884247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0390198
• LogD (pH = 7.4): 2.0252697
• Log P: 2.0391982
• Molar Refractivity: 38.8017 cm^3
• Polarizability: 14.525974 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%