1-bromo-4-(bromomethyl)-2-(trifluoromethyl)benzene

• ChemBase ID: 98718
• Molecular Formular: C8H5Br2F3
• Molecular Mass: 317.9285096
• Monoisotopic Mass: 315.87100882
• SMILES: BrCc1cc(c(cc1)Br)C(F)(F)F
• Canonical SMILES: BrCc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H5Br2F3/c9-4-5-1-2-7(10)6(3-5)8(11,12)13/h1-3H,4H2
• InChIKey: UHHXITPNGSCOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(bromomethyl)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(bromomethyl)-2-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-4-(bromomethyl)-2-(trifluoromethyl)benzene; 4-Bromo-3-(trifluoromethyl)benzyl bromide

Database IDs

• MDL Number: MFCD08059128
• PubChem SID: 162085098
• PubChem CID: 45933701

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: 19.552982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-53°C

Safety Information

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