(4-chloro-3-nitrophenyl)(4-fluorophenyl)methanone

• ChemBase ID: 94242
• Molecular Formular: C13H7ClFNO3
• Molecular Mass: 279.6509832
• Monoisotopic Mass: 279.00984899
• SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H7ClFNO3/c14-11-6-3-9(7-12(11)16(18)19)13(17)8-1-4-10(15)5-2-8/h1-7H
• InChIKey: ZUMMQWOIAMKUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)(4-fluorophenyl)methanone
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)(4-fluorophenyl)methanone
• Synonyms: 4-Chloro-4'-fluoro-3-nitrobenzophenone; 3-NITRO-4-CHLORO-4'-FLUOROBENZOPHENONE

Database IDs

• CAS Number: 31431-16-0
• MDL Number: MFCD03840494
• PubChem SID: 162080897
• PubChem CID: 3015564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1193295
• LogD (pH = 7.4): 4.1193295
• Log P: 4.1193295
• Molar Refractivity: 67.9752 cm^3
• Polarizability: 25.514019 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%