ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate

• ChemBase ID: 180162
• Molecular Formular: C11H10Cl2O3
• Molecular Mass: 261.1013
• Monoisotopic Mass: 260.00069954
• SMILES: C(C(=O)c1cc(c(cc1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3
• InChIKey: SIWICBKMMHBCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
• Synonyms: Ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate

Database IDs

• CAS Number: 53090-43-0
• PubChem SID: 164236072
• PubChem CID: 2758176

CALCULATED PROPERTIES

• Acid pKa: 10.366451
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1339073
• LogD (pH = 7.4): 3.1334445
• Log P: 3.133913
• Molar Refractivity: 61.9322 cm^3
• Polarizability: 24.228067 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true