2-bromo-1-chloro-4-(trifluoromethoxy)benzene

• ChemBase ID: 18425
• Molecular Formular: C7H3BrClF3O
• Molecular Mass: 275.4503296
• Monoisotopic Mass: 273.90078906
• SMILES: c1(c(cc(cc1)OC(F)(F)F)Br)Cl
• Canonical SMILES: Clc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C7H3BrClF3O/c8-5-3-4(1-2-6(5)9)13-7(10,11)12/h1-3H
• InChIKey: LTBFNTUNLKPFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-chloro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-1-chloro-4-(trifluoromethoxy)benzene
• Synonyms: 1-Bromo-2-chloro-5-(trifluoromethoxy)benzene; 2-Bromo-1-chloro-4-trifluoromethoxybenzene; 2-Bromo-1-chloro-4-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 468075-00-5
• MDL Number: MFCD06797751
• PubChem SID: 160981732
• PubChem CID: 2761405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.777155
• LogD (pH = 7.4): 4.777155
• Log P: 4.777155
• Molar Refractivity: 41.5559 cm^3
• Polarizability: 17.504286 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%