1-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 98593
• Molecular Formular: C8H5Br2F3
• Molecular Mass: 317.9285096
• Monoisotopic Mass: 315.87100882
• SMILES: BrCc1c(cccc1C(F)(F)F)Br
• Canonical SMILES: BrCc1c(Br)cccc1C(F)(F)F
• InChI: InChI=1S/C8H5Br2F3/c9-4-5-6(8(11,12)13)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: HMPNGWMCGUPJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)-3-(trifluoromethyl)benzene
• Synonyms: 3-Bromo-2-(bromomethyl)benzotrifluoride; 1-Bromo-2-(bromomethyl)-3-(trifluoromethyl)benzene; 2-Bromo-6-(trifluoromethyl)benzyl bromide

Database IDs

• CAS Number: 69902-84-7
• MDL Number: MFCD12026460
• PubChem SID: 162084993
• PubChem CID: 22754136

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: 19.552408 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold