(4-bromophenyl)(3-chloro-5-fluorophenyl)methanone

• ChemBase ID: 94770
• Molecular Formular: C13H7BrClFO
• Molecular Mass: 313.5494832
• Monoisotopic Mass: 311.93528274
• SMILES: O=C(c1ccc(cc1)Br)c1cc(cc(c1)Cl)F
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C13H7BrClFO/c14-10-3-1-8(2-4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7H
• InChIKey: ILOWRYPGVHKBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)(3-chloro-5-fluorophenyl)methanone
• IUPAC Traditional name: (4-bromophenyl)(3-chloro-5-fluorophenyl)methanone
• Synonyms: 4-Bromo-3'-chloro-5'-fluorobenzophenone 97%

Database IDs

• MDL Number: MFCD06201449
• PubChem SID: 162081424
• PubChem CID: 2756878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.948098
• LogD (pH = 7.4): 4.948098
• Log P: 4.948098
• Molar Refractivity: 69.2775 cm^3
• Polarizability: 26.391018 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant