4-ethoxybenzoyl cyanide

• ChemBase ID: 798055
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(C#N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)C#N
• InChI: InChI=1S/C10H9NO2/c1-2-13-9-5-3-8(4-6-9)10(12)7-11/h3-6H,2H2,1H3
• InChIKey: YVBOJNSWAFYUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzoyl cyanide
• IUPAC Traditional name: 4-ethoxybenzoyl cyanide
• Synonyms: (4-Ethoxy-phenyl)-oxo-acetonitrile

Database IDs

• CAS Number: 62869-42-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9142396
• LogD (pH = 7.4): 1.9142396
• Log P: 1.9142396
• Molar Refractivity: 48.4468 cm^3
• Polarizability: 18.262178 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%