bis(4-chlorophenyl)ethane-1,2-dione

• ChemBase ID: 231198
• Molecular Formular: C14H8Cl2O2
• Molecular Mass: 279.11812
• Monoisotopic Mass: 277.99013486
• SMILES: C(=O)(C(=O)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C(=O)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
• InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-chlorophenyl)ethane-1,2-dione
• IUPAC Traditional name: bis(4-chlorophenyl)ethane-1,2-dione
• Synonyms: 1,2-Bis-(4-chloro-phenyl)-ethane-1,2-dione

Database IDs

• CAS Number: 3457-46-3
• MDL Number: MFCD00018685
• PubChem SID: 164287108
• PubChem CID: 18946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.452816
• LogD (pH = 7.4): 4.452816
• Log P: 4.452816
• Molar Refractivity: 71.6824 cm^3
• Polarizability: 27.464558 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 4.908

Product Information

• Purity: 95%