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

• ChemBase ID: 99623
• Molecular Formular: C7H3BrF3I
• Molecular Mass: 350.9023996
• Monoisotopic Mass: 349.84149476
• SMILES: FC(c1c(ccc(c1)Br)I)(F)F
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)I
• InChI: InChI=1S/C7H3BrF3I/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H
• InChIKey: FTIZUXGKTNJZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-iodo-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-iodo-2-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-1-iodo-2-(trifluoromethyl)benzene; 5-Bromo-2-iodobenzotrifluoride 98%; 5-Bromo-2-iodobenzotrifluoride

Database IDs

• CAS Number: 364-12-5
• MDL Number: MFCD00672935
• PubChem SID: 162085886
• PubChem CID: 2773397

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5487914
• LogD (pH = 7.4): 4.5487914
• Log P: 4.5487914
• Molar Refractivity: 53.017 cm^3
• Polarizability: 20.29661 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%