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

• ChemBase ID: 70648
• Molecular Formular: C7H3BrF3I
• Molecular Mass: 350.9023996
• Monoisotopic Mass: 349.84149476
• SMILES: c1(c(cc(cc1)C(F)(F)F)I)Br
• Canonical SMILES: Brc1ccc(cc1I)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3I/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H
• InChIKey: NBSGEAPKXCFNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-iodo-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-iodo-4-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-2-iodo-4-(trifluoromethyl)benzene; 4-Bromo-3-iodo-alpha,alpha,alpha-trifluorotoluene; 1-Bromo-2-iodo-4-(trifluoromethyl)benzene; 4-Bromo-3-iodobenzotrifluoride

Database IDs

• CAS Number: 640280-28-0
• MDL Number: MFCD09800691
• PubChem SID: 162036363
• PubChem CID: 46735231

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: 20.300714 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-64°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%