(4-chlorophenyl)(4-nitrophenyl)methanone

• ChemBase ID: 86086
• Molecular Formular: C13H8ClNO3
• Molecular Mass: 261.66052
• Monoisotopic Mass: 261.0192708
• SMILES: O=C(c1ccc(cc1)Cl)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8ClNO3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(8-4-10)15(17)18/h1-8H
• InChIKey: CLFRUWPJQKSRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(4-nitrophenyl)methanone
• IUPAC Traditional name: (4-chlorophenyl)(4-nitrophenyl)methanone
• Synonyms: 4-Chloro-4'-nitrobenzophenone

Database IDs

• CAS Number: 7497-60-1
• MDL Number: MFCD00047743
• PubChem SID: 162073202
• PubChem CID: 347771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9766278
• LogD (pH = 7.4): 3.9766278
• Log P: 3.9766278
• Molar Refractivity: 68.763 cm^3
• Polarizability: 25.731073 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant