1-bromo-3-iodo-5-(trifluoromethoxy)benzene

• ChemBase ID: 100738
• Molecular Formular: C7H3BrF3IO
• Molecular Mass: 366.9017996
• Monoisotopic Mass: 365.83640938
• SMILES: Brc1cc(cc(c1)OC(F)(F)F)I
• Canonical SMILES: Brc1cc(cc(c1)I)OC(F)(F)F
• InChI: InChI=1S/C7H3BrF3IO/c8-4-1-5(12)3-6(2-4)13-7(9,10)11/h1-3H
• InChIKey: SJEYHNDEVIRTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-iodo-5-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-3-iodo-5-(trifluoromethoxy)benzene
• Synonyms: 3-Bromo-5-iodophenyl trifluoromethyl ether; 3-Bromo-5-iodo-alpha,alpha,alpha-trifluoroanisole; 1-Bromo-3-iodo-5-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 845866-78-6
• MDL Number: MFCD06657955
• PubChem SID: 162086896
• PubChem CID: 2761169

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: 21.121077 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant