ethyl 2-(4-methylphenyl)-2-oxoacetate

• ChemBase ID: 73655
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O=C(c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H12O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: ZGHJACPCSQNDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methylphenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-methylphenyl)-2-oxoacetate
• Synonyms: Ethyl 2-(4-methylphenyl)glyoxylate, tech.

Database IDs

• MDL Number: MFCD01311169
• PubChem SID: 162038574
• PubChem CID: 2736443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7399442
• LogD (pH = 7.4): 2.7399442
• Log P: 2.7399442
• Molar Refractivity: 52.8146 cm^3
• Polarizability: 20.273737 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/0.2mm

Safety Information

• Storage Warning: Irritant