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

• ChemBase ID: 94777
• Molecular Formular: C13H7BrF2O
• Molecular Mass: 297.0948864
• Monoisotopic Mass: 295.96483328
• SMILES: O=C(c1cc(ccc1)Br)c1ccc(c(c1)F)F
• Canonical SMILES: Brc1cccc(c1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H7BrF2O/c14-10-3-1-2-8(6-10)13(17)9-4-5-11(15)12(16)7-9/h1-7H
• InChIKey: MXMRCWGRNCWZIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06201465
• PubChem SID: 162081431
• PubChem CID: 2756917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4867554
• LogD (pH = 7.4): 4.4867554
• Log P: 4.4867554
• Molar Refractivity: 64.6891 cm^3
• Polarizability: 24.238865 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant