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

• ChemBase ID: 93857
• Molecular Formular: C8H5Br2F3O
• Molecular Mass: 333.9279096
• Monoisotopic Mass: 331.86592344
• SMILES: Brc1c(cc(cc1)OC(F)(F)F)CBr
• Canonical SMILES: BrCc1cc(ccc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H5Br2F3O/c9-4-5-3-6(1-2-7(5)10)14-8(11,12)13/h1-3H,4H2
• InChIKey: TVBXKZSWLSZTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(bromomethyl)-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-(bromomethyl)-4-(trifluoromethoxy)benzene
• Synonyms: 2-Bromo-5-(trifluoromethoxy)benzyl bromide

Database IDs

• MDL Number: MFCD07368721
• PubChem SID: 162080515
• PubChem CID: 2783308

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9458475
• LogD (pH = 7.4): 4.9458475
• Log P: 4.9458475
• Molar Refractivity: 49.6015 cm^3
• Polarizability: 20.375435 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant