ethyl 2-(4-chlorophenyl)-2-oxoacetate

• ChemBase ID: 70084
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: C(=O)(C(=O)c1ccc(cc1)Cl)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
• InChIKey: BIELZWDKOJZMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-chlorophenyl)-2-oxoacetate
• Synonyms: Ethyl 4-chlorobenzoylformate; Ethyl 4-chlorophenylglyoxylate; Ethyl (4-chlorophenyl)(oxo)acetate; Ethyl 4-chlorophenylglyoxylate; ethyl 2-(4-chlorophenyl)-2-oxoacetate; Ethyl 4-chlorobenzoylforMate

Database IDs

• CAS Number: 34966-48-8
• MDL Number: MFCD01319615
• PubChem SID: 162035809
• PubChem CID: 2758815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8305676
• LogD (pH = 7.4): 2.8305676
• Log P: 2.8305676
• Molar Refractivity: 52.5782 cm^3
• Polarizability: 20.431492 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.779

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%