1-(4-chlorophenyl)-2-phenylethane-1,2-dione

• ChemBase ID: 81413
• Molecular Formular: C14H9ClO2
• Molecular Mass: 244.67306
• Monoisotopic Mass: 244.02910721
• SMILES: O=C(c1ccccc1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H
• InChIKey: QDCKVAZDINMMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-phenylethane-1,2-dione
• Synonyms: 1-(4-chlorophenyl)-2-phenylethane-1,2-dione; 4-Chlorodibenzoyl; 4-Chlorobenzil; 4-氯苯偶酰

Database IDs

• CAS Number: 22711-23-5
• EC Number: 245-169-3
• MDL Number: MFCD00013646
• PubChem SID: 162068532
• PubChem CID: 89801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.848771
• LogD (pH = 7.4): 3.848771
• Log P: 3.848771
• Molar Refractivity: 66.8776 cm^3
• Polarizability: 25.567799 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98+%