5-(trifluoromethyl)thiophen-3-ol

• ChemBase ID: 288700
• Molecular Formular: C5H3F3OS
• Molecular Mass: 168.1369296
• Monoisotopic Mass: 167.98567038
• SMILES: FC(c1cc(O)cs1)(F)F
• Canonical SMILES: FC(c1scc(c1)O)(F)F
• InChI: InChI=1S/C5H3F3OS/c6-5(7,8)4-1-3(9)2-10-4/h1-2,9H
• InChIKey: JFSLKQBFXHGCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)thiophen-3-ol
• IUPAC Traditional name: 5-(trifluoromethyl)thiophen-3-ol
• Synonyms: 4-Hydroxy-2-(trifluoromethyl)thiophene

Database IDs

• CAS Number: 217959-45-0
• PubChem SID: 180674231
• PubChem CID: 11084273

CALCULATED PROPERTIES

• Acid pKa: 7.625883
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4572802
• LogD (pH = 7.4): 2.2662902
• Log P: 2.4604104
• Molar Refractivity: 30.9025 cm^3
• Polarizability: 11.152023 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%