(3-fluorophenyl)(4-fluorophenyl)methanone

• ChemBase ID: 94982
• Molecular Formular: C13H8F2O
• Molecular Mass: 218.1988264
• Monoisotopic Mass: 218.05432132
• SMILES: O=C(c1ccc(cc1)F)c1cc(ccc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C13H8F2O/c14-11-6-4-9(5-7-11)13(16)10-2-1-3-12(15)8-10/h1-8H
• InChIKey: ZHUXSAKDWNNBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluorophenyl)(4-fluorophenyl)methanone
• IUPAC Traditional name: (3-fluorophenyl)(4-fluorophenyl)methanone
• Synonyms: (3-Fluorophenyl)(4-fluorophenyl)methanone; 3,4'-Difluorobenzophenone 98%

Database IDs

• CAS Number: 345-71-1
• MDL Number: MFCD00070811
• PubChem SID: 162081633
• PubChem CID: 520691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7180028
• LogD (pH = 7.4): 3.7180028
• Log P: 3.7180028
• Molar Refractivity: 57.0663 cm^3
• Polarizability: 21.309517 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C

Safety Information

• Storage Warning: Irritant