5-bromo-1,3-difluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 22434
• Molecular Formular: C7H2BrF5
• Molecular Mass: 260.986796
• Monoisotopic Mass: 259.92600316
• SMILES: c1(c(cc(cc1F)Br)F)C(F)(F)F
• Canonical SMILES: FC(c1c(F)cc(cc1F)Br)(F)F
• InChI: InChI=1S/C7H2BrF5/c8-3-1-4(9)6(5(10)2-3)7(11,12)13/h1-2H
• InChIKey: QPJKIRNIIXIPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-difluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 5-bromo-1,3-difluoro-2-(trifluoromethyl)benzene
• Synonyms: 3,5-Difluoro-4-(trifluoromethyl)bromobenzene

Database IDs

• CAS Number: 156243-64-0
• MDL Number: MFCD01631616
• PubChem SID: 160985741
• PubChem CID: 23450919

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9052508
• LogD (pH = 7.4): 3.9052508
• Log P: 3.9052508
• Molar Refractivity: 40.0873 cm^3
• Polarizability: 14.668567 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%