(4-bromophenyl)[4-(trifluoromethoxy)phenyl]methanone

• ChemBase ID: 94855
• Molecular Formular: C14H8BrF3O2
• Molecular Mass: 345.1113296
• Monoisotopic Mass: 343.96597616
• SMILES: O=C(c1ccc(cc1)Br)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)Br)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H8BrF3O2/c15-11-5-1-9(2-6-11)13(19)10-3-7-12(8-4-10)20-14(16,17)18/h1-8H
• InChIKey: BXPDDFIILBUHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)[4-(trifluoromethoxy)phenyl]methanone
• IUPAC Traditional name: (4-bromophenyl)[4-(trifluoromethoxy)phenyl]methanone
• Synonyms: 4-Bromo-4'-(trifluoromethoxy)benzophenone 98%

Database IDs

• CAS Number: 34367-36-7
• MDL Number: MFCD00156815
• PubChem SID: 162081509
• PubChem CID: 605105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.632463
• LogD (pH = 7.4): 5.632463
• Log P: 5.632463
• Molar Refractivity: 67.3266 cm^3
• Polarizability: 26.76394 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant