(3-chlorophenyl)(3-fluorophenyl)methanone

• ChemBase ID: 237509
• Molecular Formular: C13H8ClFO
• Molecular Mass: 234.6534232
• Monoisotopic Mass: 234.02477078
• SMILES: C(=O)(c1cc(F)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C13H8ClFO/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H
• InChIKey: SDMZTGGMWKCDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)(3-fluorophenyl)methanone
• IUPAC Traditional name: (3-chlorophenyl)(3-fluorophenyl)methanone
• Synonyms: (3-chlorophenyl)(3-fluorophenyl)methanone

Database IDs

• MDL Number: MFCD09801596
• PubChem SID: 164293419
• PubChem CID: 20642710

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: 23.503687 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 4.138

Product Information

• Purity: 95%