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

• ChemBase ID: 99559
• Molecular Formular: C7H3BrF4O
• Molecular Mass: 258.9957328
• Monoisotopic Mass: 257.9303396
• SMILES: O(c1c(ccc(c1)Br)F)C(F)(F)F
• Canonical SMILES: FC(Oc1cc(Br)ccc1F)(F)F
• InChI: InChI=1S/C7H3BrF4O/c8-4-1-2-5(9)6(3-4)13-7(10,11)12/h1-3H
• InChIKey: HGJNLJQEHOVQBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-fluoro-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 4-bromo-1-fluoro-2-(trifluoromethoxy)benzene
• Synonyms: 5-Bromo-alpha,alpha,alpha,2-tetrafluoroanisole; 5-Bromo-2-fluorophenyl trifluoromethyl ether; 4-Bromo-1-fluoro-2-(trifluoromethoxy)benzene 99%

Database IDs

• CAS Number: 886496-45-3
• MDL Number: MFCD06660160
• PubChem SID: 162085822
• PubChem CID: 17750778

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.315812
• LogD (pH = 7.4): 4.315812
• Log P: 4.315812
• Molar Refractivity: 36.9675 cm^3
• Polarizability: 15.472061 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Light Sensitive