1-bromo-4,5-difluoro-2-(trifluoromethyl)benzene

• ChemBase ID: 71451
• Molecular Formular: C7H2BrF5
• Molecular Mass: 260.986796
• Monoisotopic Mass: 259.92600316
• SMILES: C(c1c(cc(c(c1)F)F)Br)(F)(F)F
• Canonical SMILES: Fc1cc(Br)c(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H2BrF5/c8-4-2-6(10)5(9)1-3(4)7(11,12)13/h1-2H
• InChIKey: RYRRQLCTAKISEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4,5-difluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4,5-difluoro-2-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-4,5-difluorobenzotrifluoride

Database IDs

• MDL Number: MFCD11226699
• PubChem SID: 162037041
• PubChem CID: 19907746

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: 14.668635 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%