1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 51933
• Molecular Formular: C6H2BrF3OS
• Molecular Mass: 259.0436896
• Monoisotopic Mass: 257.89618234
• SMILES: C(=O)(C(F)(F)F)c1cc(cs1)Br
• Canonical SMILES: O=C(C(F)(F)F)c1scc(c1)Br
• InChI: InChI=1S/C6H2BrF3OS/c7-3-1-4(12-2-3)5(11)6(8,9)10/h1-2H
• InChIKey: FRLDQRVGRGTWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-bromothiophen-2-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-Bromo-thiophen-2-yl)-2,2,2-trifluoro-ethanone

Database IDs

• MDL Number: MFCD17168376
• PubChem SID: 162056696
• PubChem CID: 53407990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.344856
• LogD (pH = 7.4): 3.344856
• Log P: 3.344856
• Molar Refractivity: 41.9837 cm^3
• Polarizability: 15.657839 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%