3-hydroxy-5-methylbenzonitrile

• ChemBase ID: 289316
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: N#Cc1cc(C)cc(O)c1
• Canonical SMILES: N#Cc1cc(C)cc(c1)O
• InChI: InChI=1S/C8H7NO/c1-6-2-7(5-9)4-8(10)3-6/h2-4,10H,1H3
• InChIKey: OATUMQZBLZQKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-methylbenzonitrile
• IUPAC Traditional name: 3-hydroxy-5-methylbenzonitrile
• Synonyms: 3-Hydroxy-5-methylbenzonitrile

Database IDs

• CAS Number: 95658-81-4
• MDL Number: MFCD16999137
• PubChem SID: 180674847
• PubChem CID: 21949823

CALCULATED PROPERTIES

• Acid pKa: 8.558498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.038821
• LogD (pH = 7.4): 2.0102365
• 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

Product Information

• Purity: 95+%; 98%