1-bromo-3,4,5-trifluoro-2-iodobenzene

• ChemBase ID: 99624
• Molecular Formular: C6HBrF3I
• Molecular Mass: 336.8758196
• Monoisotopic Mass: 335.82584469
• SMILES: Brc1c(c(c(c(c1)F)F)F)I
• Canonical SMILES: Fc1cc(Br)c(c(c1F)F)I
• InChI: InChI=1S/C6HBrF3I/c7-2-1-3(8)4(9)5(10)6(2)11/h1H
• InChIKey: IJOUXZJVNMNVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,4,5-trifluoro-2-iodobenzene
• IUPAC Traditional name: 1-bromo-3,4,5-trifluoro-2-iodobenzene
• Synonyms: 1-Bromo-2-iodo-3,4,5-trifluorobenzene

Database IDs

• MDL Number: MFCD00070737
• PubChem SID: 162085887
• PubChem CID: 2773398

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0990486
• LogD (pH = 7.4): 4.0990486
• Log P: 4.0990486
• Molar Refractivity: 47.6925 cm^3
• Polarizability: 18.518328 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant