ethyl 2-(3-cyanophenyl)acetate

• ChemBase ID: 234817
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N#Cc1cc(CC(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)Cc1cccc(c1)C#N
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)7-9-4-3-5-10(6-9)8-12/h3-6H,2,7H2,1H3
• InChIKey: TVYAQKQOSLTGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-cyanophenyl)acetate
• IUPAC Traditional name: ethyl 2-(3-cyanophenyl)acetate
• Synonyms: ethyl 2-(3-cyanophenyl)acetate

Database IDs

• MDL Number: MFCD09953132
• PubChem SID: 164290727
• PubChem CID: 11194802

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: 20.285286 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%