ethyl 3-cyano-2-oxo-3-phenylpropanoate

• ChemBase ID: 52433
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C(=O)(C(=O)C(c1ccccc1)C#N)OCC
• Canonical SMILES: CCOC(=O)C(=O)C(c1ccccc1)C#N
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
• InChIKey: YWNRATDDUSMBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyano-2-oxo-3-phenylpropanoate
• IUPAC Traditional name: ethyl 3-cyano-2-oxo-3-phenylpropanoate
• Synonyms: Ethyl 3-cyano-3-phenylpyruvate; ethyl 3-cyano-2-oxo-3-phenylpropanoate; 3-Cyano-3-phenylpyruvic acid ethyl ester; Ethyl 3-cyano-2-oxo-3-phenylpropionate; Ethyl 3-cyano-3-phenylpyruvate; 3-氰基-3-苯基丙酮酸乙酯

Database IDs

• CAS Number: 6362-63-6
• EC Number: 228-844-7
• MDL Number: MFCD00019801
• PubChem SID: 162057196; 24849106
• PubChem CID: 22845

CALCULATED PROPERTIES

• Acid pKa: 9.261267
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4288018
• LogD (pH = 7.4): 2.4229457
• Log P: 2.4288769
• Molar Refractivity: 57.5003 cm^3
• Polarizability: 22.074678 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °C(lit.); 125-128°C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5CH(CN)C(O)CO2C2H5

DETAILS

Sigma Aldrich - 151262

Packaging
5 g in glass bottle