1-(4-bromophenyl)-3-fluorobenzene

• ChemBase ID: 94819
• Molecular Formular: C12H8BrF
• Molecular Mass: 251.0943232
• Monoisotopic Mass: 249.97934048
• SMILES: Fc1cccc(c1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C12H8BrF/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H
• InChIKey: ZYFQOLAWGXSJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-fluorobenzene
• IUPAC Traditional name: 1-(4-bromophenyl)-3-fluorobenzene
• Synonyms: 4-Bromo-3'-fluorobiphenyl 97%; 4'-Bromo-3-fluoro-1,1'-biphenyl

Database IDs

• CAS Number: 40641-65-4
• MDL Number: MFCD06201408
• PubChem SID: 162081473
• PubChem CID: 2756978

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5319257
• LogD (pH = 7.4): 4.5319257
• Log P: 4.5319257
• Molar Refractivity: 59.0334 cm^3
• Polarizability: 23.604368 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%