(2-chlorophenyl)(2,5-difluorophenyl)methanone

• ChemBase ID: 281414
• Molecular Formular: C13H7ClF2O
• Molecular Mass: 252.6438864
• Monoisotopic Mass: 252.01534896
• SMILES: C(=O)(c1c(ccc(c1)F)F)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)c1ccccc1Cl)F
• InChI: InChI=1S/C13H7ClF2O/c14-11-4-2-1-3-9(11)13(17)10-7-8(15)5-6-12(10)16/h1-7H
• InChIKey: LZHKMSDKSUGAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(2,5-difluorophenyl)methanone
• IUPAC Traditional name: (2-chlorophenyl)(2,5-difluorophenyl)methanone
• Synonyms: (2-chlorophenyl)(2,5-difluorophenyl)methanone

Database IDs

• MDL Number: MFCD11105453
• PubChem SID: 180666945
• PubChem CID: 43159818

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: 23.255104 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.58

Product Information

• Purity: 95%