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

• ChemBase ID: 98088
• Molecular Formular: C7H3BrF3I
• Molecular Mass: 350.9023996
• Monoisotopic Mass: 349.84149476
• SMILES: FC(c1c(ccc(c1)I)Br)(F)F
• Canonical SMILES: Ic1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C7H3BrF3I/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H
• InChIKey: FTWFSTRWRXORSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 364-11-4
• MDL Number: MFCD11855999
• PubChem SID: 162084554
• PubChem CID: 12187219

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: 20.295887 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold