1-bromo-3-(bromomethyl)-5-(trifluoromethyl)benzene

• ChemBase ID: 180395
• Molecular Formular: C8H5Br2F3
• Molecular Mass: 317.9285096
• Monoisotopic Mass: 315.87100882
• SMILES: C(c1cc(cc(c1)C(F)(F)F)Br)Br
• Canonical SMILES: BrCc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5Br2F3/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
• InChIKey: CRKZDDPRUZNPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(bromomethyl)-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(bromomethyl)-5-(trifluoromethyl)benzene
• Synonyms: 3-Bromo-5-(trifluoromethyl)benzyl bromide

Database IDs

• CAS Number: 954123-46-7
• PubChem SID: 164236305
• PubChem CID: 22324272

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3925843
• LogD (pH = 7.4): 4.3925843
• Log P: 4.3925843
• Molar Refractivity: 52.5049 cm^3
• Polarizability: 19.551727 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true