(2-chlorophenyl)(4-fluorophenyl)methanone

• ChemBase ID: 94475
• Molecular Formular: C13H8ClFO
• Molecular Mass: 234.6534232
• Monoisotopic Mass: 234.02477078
• SMILES: O=C(c1c(cccc1)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C13H8ClFO/c14-12-4-2-1-3-11(12)13(16)9-5-7-10(15)8-6-9/h1-8H
• InChIKey: DODIKYQYCCFWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(4-fluorophenyl)methanone
• IUPAC Traditional name: (2-chlorophenyl)(4-fluorophenyl)methanone
• Synonyms: (2-chlorophenyl)(4-fluorophenyl)methanone; 2-Chloro-4'-fluorobenzophenone 99%

Database IDs

• CAS Number: 1806-23-1
• MDL Number: MFCD00000559
• PubChem SID: 162081129
• PubChem CID: 74547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1793456
• LogD (pH = 7.4): 4.1793456
• Log P: 4.1793456
• Molar Refractivity: 61.6547 cm^3
• Polarizability: 23.517756 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C; 61 - 63°C
• Hydrophobicity(logP): 3.878

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%