ethyl 3-(3,5-dichlorophenyl)-3-oxopropanoate

• ChemBase ID: 291667
• Molecular Formular: C11H10Cl2O3
• Molecular Mass: 261.1013
• Monoisotopic Mass: 260.00069954
• SMILES: O=C(OCC)CC(=O)c1cc(Cl)cc(Cl)c1
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7/h3-5H,2,6H2,1H3
• InChIKey: XYMHCPKOFUYEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,5-dichlorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(3,5-dichlorophenyl)-3-oxopropanoate
• Synonyms: Ethyl 3-(3,5-dichlorophenyl)-3-oxopropanoate; 3-(3,5-Dichloro-phenyl)-3-oxo-propionic acid ethyl ester

Database IDs

• CAS Number: 172168-01-3
• MDL Number: MFCD03424831
• PubChem SID: 180677198
• PubChem CID: 2758177

CALCULATED PROPERTIES

• Acid pKa: 10.286321
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1339061
• LogD (pH = 7.4): 3.13335
• Log P: 3.133913
• Molar Refractivity: 61.9322 cm^3
• Polarizability: 24.199919 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%