ethyl 2-(4-cyanophenyl)-2-oxoacetate

• ChemBase ID: 150073
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: CCOC(=O)C(=O)c1ccc(cc1)C#N
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C11H9NO3/c1-2-15-11(14)10(13)9-5-3-8(7-12)4-6-9/h3-6H,2H2,1H3
• InChIKey: MGBZXMQPYAYPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-cyanophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-cyanophenyl)-2-oxoacetate
• Synonyms: Ethyl 4-cyanobenzoylformate; 4-氰基苯甲酰甲酸乙酯

Database IDs

• CAS Number: 302912-31-8
• MDL Number: MFCD01319614
• PubChem SID: 162244235; 24873768
• PubChem CID: 4065229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.082619
• LogD (pH = 7.4): 2.082619
• Log P: 2.082619
• Molar Refractivity: 53.495 cm^3
• Polarizability: 20.359972 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 313 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.18 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.537(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: NCC6H4COCO2C2H5

DETAILS

Sigma Aldrich - 514691

Packaging
1, 5 g in glass bottle