2-bromo-1-iodo-3-(trifluoromethyl)benzene

• ChemBase ID: 98171
• Molecular Formular: C7H3BrF3I
• Molecular Mass: 350.9023996
• Monoisotopic Mass: 349.84149476
• SMILES: Ic1c(c(ccc1)C(F)(F)F)Br
• Canonical SMILES: Ic1cccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3I/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H
• InChIKey: NANPAHUEDRWAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-iodo-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-iodo-3-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-1-iodo-3-(trifluoromethyl)benzene; 2-Bromo-3-iodo-alpha,alpha,alpha-trifluorotoluene; 2-Bromo-3-iodobenzotrifluoride

Database IDs

• CAS Number: 1049731-01-2
• PubChem SID: 162084629
• PubChem CID: 53484470

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: 20.302011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold