ethyl 3-(3-cyanophenyl)-3-oxopropanoate

• ChemBase ID: 180161
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C(C(=O)c1cc(C#N)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)7-11(14)10-5-3-4-9(6-10)8-13/h3-6H,2,7H2,1H3
• InChIKey: BKFPVHXPYUFQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-cyanophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(3-cyanophenyl)-3-oxopropanoate
• Synonyms: Ethyl 3-(3-cyanophenyl)-3-oxopropanoate

Database IDs

• CAS Number: 62088-13-5
• PubChem SID: 164236071
• PubChem CID: 11622629

CALCULATED PROPERTIES

• Acid pKa: 10.459775
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7819152
• LogD (pH = 7.4): 1.7815421
• Log P: 1.78192
• Molar Refractivity: 58.0442 cm^3
• Polarizability: 22.199598 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%