(2-chlorophenyl)(4-chlorophenyl)methanone

• ChemBase ID: 253604
• Molecular Formular: C13H8Cl2O
• Molecular Mass: 251.10802
• Monoisotopic Mass: 249.99522024
• SMILES: C(=O)(c1c(Cl)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H8Cl2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H
• InChIKey: YXMYPHLWXBXNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(4-chlorophenyl)methanone
• IUPAC Traditional name: (2-chlorophenyl)(4-chlorophenyl)methanone
• Synonyms: (2-chlorophenyl)(4-chlorophenyl)methanone

Database IDs

• CAS Number: 85-29-0
• MDL Number: MFCD00038744
• PubChem SID: 164309514
• PubChem CID: 66558

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6406884
• LogD (pH = 7.4): 4.6406884
• Log P: 4.6406884
• Molar Refractivity: 66.2431 cm^3
• Polarizability: 25.72328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 4.448

Product Information

• Purity: 95%; 98%