ethyl 3-(4-cyanophenyl)propanoate

• ChemBase ID: 797803
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(=O)(CCc1ccc(cc1)C#N)OCC
• Canonical SMILES: CCOC(=O)CCc1ccc(cc1)C#N
• InChI: InChI=1S/C12H13NO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-6H,2,7-8H2,1H3
• InChIKey: HMUZQCWYRBYXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-cyanophenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-cyanophenyl)propanoate
• Synonyms: 3-(4-Cyano-phenyl)-propionic acid ethyl ester

Database IDs

• CAS Number: 116460-89-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.414361
• LogD (pH = 7.4): 2.414361
• Log P: 2.414361
• Molar Refractivity: 57.2059 cm^3
• Polarizability: 22.126915 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%