1-(5-bromothiophen-3-yl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 797119
• Molecular Formular: C6H4BrF3OS
• Molecular Mass: 261.0595696
• Monoisotopic Mass: 259.91183241
• SMILES: C(C(F)(F)F)(O)c1csc(c1)Br
• Canonical SMILES: Brc1scc(c1)C(C(F)(F)F)O
• InChI: InChI=1S/C6H4BrF3OS/c7-4-1-3(2-12-4)5(11)6(8,9)10/h1-2,5,11H
• InChIKey: LKSAEYDVMSZQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-3-yl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(5-bromothiophen-3-yl)-2,2,2-trifluoroethanol
• Synonyms: 1-(5-BroMothiophen-3-yl)-2,2,2-trifluoroethanol

Database IDs

• CAS Number: 1314894-44-4

CALCULATED PROPERTIES

• Acid pKa: 10.426616
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9359448
• LogD (pH = 7.4): 2.935542
• Log P: 2.9359498
• Molar Refractivity: 41.8827 cm^3
• Polarizability: 16.18193 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%