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

• ChemBase ID: 180055
• Molecular Formular: C7H3BrClF3O
• Molecular Mass: 275.4503296
• Monoisotopic Mass: 273.90078906
• SMILES: c1(c(cc(cc1)OC(F)(F)F)Cl)Br
• Canonical SMILES: Brc1ccc(cc1Cl)OC(F)(F)F
• InChI: InChI=1S/C7H3BrClF3O/c8-5-2-1-4(3-6(5)9)13-7(10,11)12/h1-3H
• InChIKey: RRRFVMOJVRRZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-chloro-4-(trifluoromethoxy)benzene
• Synonyms: 2-Chloro-4-(Trifluoromethoxy)bromobenzene

Database IDs

• CAS Number: 892845-59-9
• PubChem SID: 164235965
• PubChem CID: 53414034

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: 17.5097 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true