3-methoxybenzoyl cyanide

• ChemBase ID: 798040
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=O)(C#N)c1cc(ccc1)OC
• Canonical SMILES: N#CC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C9H7NO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,1H3
• InChIKey: XXPLCTVJWFATQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzoyl cyanide
• IUPAC Traditional name: 3-methoxybenzoyl cyanide
• Synonyms: (3-Methoxy-phenyl)-oxo-acetonitrile

Database IDs

• CAS Number: 23194-66-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5574317
• LogD (pH = 7.4): 1.5574317
• Log P: 1.5574317
• Molar Refractivity: 43.6982 cm^3
• Polarizability: 16.42652 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%