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

• ChemBase ID: 70384
• Molecular Formular: C7H3BrF3I
• Molecular Mass: 350.9023996
• Monoisotopic Mass: 349.84149476
• SMILES: c1(c(cc(cc1)Br)I)C(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)I)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3I/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3H
• InChIKey: PGFPLTAEOHMUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-iodo-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-2-iodo-1-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-2-iodo-1-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1256945-00-2
• MDL Number: MFCD21603817
• PubChem SID: 162036104
• PubChem CID: 49834559

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: 20.296778 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%