1-bromo-3-chloro-2-iodo-5-(trifluoromethyl)benzene

• ChemBase ID: 94169
• Molecular Formular: C7H2BrClF3I
• Molecular Mass: 385.3474596
• Monoisotopic Mass: 383.8025224
• SMILES: Ic1c(cc(cc1Cl)C(F)(F)F)Br
• Canonical SMILES: Clc1cc(cc(c1I)Br)C(F)(F)F
• InChI: InChI=1S/C7H2BrClF3I/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H
• InChIKey: RDWKEGGZLPOJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-2-iodo-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-chloro-2-iodo-5-(trifluoromethyl)benzene
• Synonyms: 1-bromo-3-chloro-2-iodo-5-(trifluoromethyl)benzene; 3-Bromo-5-chloro-4-iodobenzotrifluoride 97%

Database IDs

• CAS Number: 175205-55-7
• MDL Number: MFCD00042178
• PubChem SID: 162080824
• PubChem CID: 2736230

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.152836
• LogD (pH = 7.4): 5.152836
• Log P: 5.152836
• Molar Refractivity: 57.8218 cm^3
• Polarizability: 22.338318 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 29-31°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%