(3-chlorophenyl)(3,4-difluorophenyl)methanone

• ChemBase ID: 94932
• Molecular Formular: C13H7ClF2O
• Molecular Mass: 252.6438864
• Monoisotopic Mass: 252.01534896
• SMILES: O=C(c1cc(ccc1)Cl)c1ccc(c(c1)F)F
• Canonical SMILES: Clc1cccc(c1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H7ClF2O/c14-10-3-1-2-8(6-10)13(17)9-4-5-11(15)12(16)7-9/h1-7H
• InChIKey: IWLJNBOTIFBIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)(3,4-difluorophenyl)methanone
• IUPAC Traditional name: (3-chlorophenyl)(3,4-difluorophenyl)methanone
• Synonyms: 3-Chloro-3',4'-difluorobenzophenone 97%

Database IDs

• MDL Number: MFCD06201485
• PubChem SID: 162081586
• PubChem CID: 2757455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.322047
• LogD (pH = 7.4): 4.322047
• Log P: 4.322047
• Molar Refractivity: 61.8711 cm^3
• Polarizability: 23.236681 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant