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

• ChemBase ID: 18430
• Molecular Formular: C7H3BrF3IO
• Molecular Mass: 366.9017996
• Monoisotopic Mass: 365.83640938
• SMILES: c1(c(cc(cc1)OC(F)(F)F)Br)I
• Canonical SMILES: Ic1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C7H3BrF3IO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H
• InChIKey: GOYKHWUVIXTALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883546-30-3
• MDL Number: MFCD07369009
• PubChem SID: 160981737
• PubChem CID: 7171903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1020546
• LogD (pH = 7.4): 5.1020546
• Log P: 5.1020546
• Molar Refractivity: 50.1136 cm^3
• Polarizability: 21.1266 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%