1-(bromomethyl)-2,3-difluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 96858
• Molecular Formular: C8H4BrF5
• Molecular Mass: 275.013376
• Monoisotopic Mass: 273.94165323
• SMILES: Fc1c(ccc(c1F)C(F)(F)F)CBr
• Canonical SMILES: BrCc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H4BrF5/c9-3-4-1-2-5(8(12,13)14)7(11)6(4)10/h1-2H,3H2
• InChIKey: CSCQGNZVBJMHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
• Synonyms: 2,3-Difluoro-4-(trifluoromethyl)benzyl bromide 98%

Database IDs

• MDL Number: MFCD00236262
• PubChem SID: 162083502
• PubChem CID: 2737080

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9092355
• LogD (pH = 7.4): 3.9092355
• Log P: 3.9092355
• Molar Refractivity: 45.3149 cm^3
• Polarizability: 16.295387 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Irritant