1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 94850
• Molecular Formular: C8H3BrF4O
• Molecular Mass: 271.0064328
• Monoisotopic Mass: 269.9303396
• SMILES: Brc1cc(ccc1F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C8H3BrF4O/c9-5-3-4(1-2-6(5)10)7(14)8(11,12)13/h1-3H
• InChIKey: SFVGYPOXYKGQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethanone
• Synonyms: 3'-Bromo-4',2,2,2-tetrafluoroacetophenone 98%

Database IDs

• CAS Number: 150698-74-1
• MDL Number: MFCD08457469
• PubChem SID: 162081504
• PubChem CID: 19971588

CALCULATED PROPERTIES

• Molar Refractivity: 45.3102 cm^3
• Polarizability: 16.634386 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5746765
• LogD (pH = 7.4): 3.5746765
• Log P: 3.5746765

PROPERTIES

Safety Information

• Storage Warning: Irritant