2-methylbenzoyl cyanide

• ChemBase ID: 798023
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: C(=O)(C#N)c1c(cccc1)C
• Canonical SMILES: N#CC(=O)c1ccccc1C
• InChI: InChI=1S/C9H7NO/c1-7-4-2-3-5-8(7)9(11)6-10/h2-5H,1H3
• InChIKey: WYXWANVHOUGOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzoyl cyanide
• IUPAC Traditional name: 2-methylbenzoyl cyanide
• Synonyms: Oxo-o-tolyl-acetonitrile

Database IDs

• CAS Number: 5955-73-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2285244
• LogD (pH = 7.4): 2.2285244
• Log P: 2.2285244
• Molar Refractivity: 42.2762 cm^3
• Polarizability: 15.6615 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%