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

• ChemBase ID: 97645
• Molecular Formular: C7H3BrClF3O
• Molecular Mass: 275.4503296
• Monoisotopic Mass: 273.90078906
• SMILES: Brc1cc(c(cc1)OC(F)(F)F)Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)OC(F)(F)F
• InChI: InChI=1S/C7H3BrClF3O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H
• InChIKey: WSENYRJAJFHXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-bromo-2-chloro-1-(trifluoromethoxy)benzene
• Synonyms: 4-bromo-2-chloro-1-(trifluoromethoxy)benzene; 4-Bromo-2-chloro-alpha,alpha,alpha-trifluoroanisole; 4-Bromo-2-chloro-1-(trifluoromethoxy)benzene; 3-Chloro-4-(trifluoromethoxy)bromobenzene

Database IDs

• CAS Number: 158579-80-7
• MDL Number: MFCD10699114
• PubChem SID: 162084235
• PubChem CID: 18350457

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: 17.513494 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive