ethyl 2-(3,4-dichlorophenyl)-2-oxoacetate

• ChemBase ID: 73351
• Molecular Formular: C10H8Cl2O3
• Molecular Mass: 247.07472
• Monoisotopic Mass: 245.98504948
• SMILES: O(CC)C(=O)C(=O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H8Cl2O3/c1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3
• InChIKey: NWUGRKGSCYOUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-dichlorophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(3,4-dichlorophenyl)-2-oxoacetate
• Synonyms: Ethyl 3,4-dichlorophenylglyoxylate; Ethyl 3,4-dichlorophenylglyoxylate; Ethyl 3,4-dichlorobenzoylformate; Ethyl (3,4-dichlorophenyl)(oxo)acetate, tech; ethyl 2-(3,4-dichlorophenyl)-2-oxoacetate

Database IDs

• CAS Number: 34966-52-4
• MDL Number: MFCD01934864
• PubChem SID: 162038271
• PubChem CID: 2736412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4346123
• LogD (pH = 7.4): 3.4346123
• Log P: 3.4346123
• Molar Refractivity: 57.383 cm^3
• Polarizability: 22.403608 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-123°C/0.3mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; TECH