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

• ChemBase ID: 68429
• Molecular Formular: C7H3BrF4O
• Molecular Mass: 258.9957328
• Monoisotopic Mass: 257.9303396
• SMILES: c1(c(cc(cc1)OC(F)(F)F)F)Br
• Canonical SMILES: Brc1ccc(cc1F)OC(F)(F)F
• InChI: InChI=1S/C7H3BrF4O/c8-5-2-1-4(3-6(5)9)13-7(10,11)12/h1-3H
• InChIKey: KZMHSGBETSENAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-(trifluoromethoxy)benzene
• Synonyms: 1-Bromo-2-fluoro-4-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 168971-68-4
• MDL Number: MFCD06657548
• PubChem SID: 162034160
• PubChem CID: 22065211

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: 15.477434 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%