ethyl 2-(2-cyanophenyl)acetate

• ChemBase ID: 799220
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C(C(=O)OCC)c1c(cccc1)C#N
• Canonical SMILES: CCOC(=O)Cc1ccccc1C#N
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)7-9-5-3-4-6-10(9)8-12/h3-6H,2,7H2,1H3
• InChIKey: GEZPMJQZYHFPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-cyanophenyl)acetate
• IUPAC Traditional name: ethyl 2-(2-cyanophenyl)acetate
• Synonyms: (2-Cyano-phenyl)-acetic acid ethyl ester

Database IDs

• CAS Number: 67237-76-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9697922
• LogD (pH = 7.4): 1.9697922
• Log P: 1.9697922
• Molar Refractivity: 52.6049 cm^3
• Polarizability: 20.285555 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%