1-(4-bromophenyl)-4-(trifluoromethoxy)benzene

• ChemBase ID: 94859
• Molecular Formular: C13H8BrF3O
• Molecular Mass: 317.1012296
• Monoisotopic Mass: 315.97106154
• SMILES: O(c1ccc(cc1)c1ccc(cc1)Br)C(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)c1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C13H8BrF3O/c14-11-5-1-9(2-6-11)10-3-7-12(8-4-10)18-13(15,16)17/h1-8H
• InChIKey: SOJDIXJKGSONDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(4-bromophenyl)-4-(trifluoromethoxy)benzene
• Synonyms: 4'-Bromo-4-(trifluoromethoxy)biphenyl 98%

Database IDs

• CAS Number: 134150-03-1
• MDL Number: MFCD04972698
• PubChem SID: 162081513
• PubChem CID: 23242774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8203354
• LogD (pH = 7.4): 5.8203354
• Log P: 5.8203354
• Molar Refractivity: 61.8873 cm^3
• Polarizability: 25.841547 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant