Product Name

  • Name

    5-TRIFLUOROMETHYLTHIOPHENE-3-ONE

  • EINECS 200-258-5
  • CAS No. 217959-45-0
  • Article Data6
  • CAS DataBase
  • Density 1.541 g/cm3
  • Solubility
  • Melting Point
  • Formula C5H3F3OS
  • Boiling Point 145.9 °C at 760 mmHg
  • Molecular Weight 168.139
  • Flash Point 42.1 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 217959-45-0 (5-TRIFLUOROMETHYLTHIOPHENE-3-ONE)
  • Hazard Symbols
  • Synonyms 3-Hydroxy-5-trifluoromethylthiophene;5-Trifluoromethyl-3-hydroxythiophene;
  • PSA 42.37000
  • LogP 1.74850

Synthetic route

3-Hydroxy-5-trifluoromethyl-2-thiophenecarboxylic Acid

3-Hydroxy-5-trifluoromethyl-2-thiophenecarboxylic Acid

4-Hydroxy-2-(trifluoromethyl)thiophene
217959-45-0

4-Hydroxy-2-(trifluoromethyl)thiophene

Conditions
ConditionsYield
at 100℃; for 3.5h; Decarboxylation;82%
82%
methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
157162-16-8

methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate

4-Hydroxy-2-(trifluoromethyl)thiophene
217959-45-0

4-Hydroxy-2-(trifluoromethyl)thiophene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 65 percent / aq. NaOH / 3 h / Heating
2: 82 percent / 3.5 h / 100 °C
View Scheme
trifluoromethylsulfonic anhydride
358-23-6

trifluoromethylsulfonic anhydride

4-Hydroxy-2-(trifluoromethyl)thiophene
217959-45-0

4-Hydroxy-2-(trifluoromethyl)thiophene

4-trifluoromethanesulfonate-2-trifluoromethylthiophene
827322-77-0

4-trifluoromethanesulfonate-2-trifluoromethylthiophene

Conditions
ConditionsYield
With pyridine In dichloromethane at 0 - 20℃; for 3h;92%
N-{[5-methyl-4-(methylsulfonyl)pyrimidin-2-yl]methyl}cyclopropane-carboxamide
1140520-39-3

N-{[5-methyl-4-(methylsulfonyl)pyrimidin-2-yl]methyl}cyclopropane-carboxamide

4-Hydroxy-2-(trifluoromethyl)thiophene
217959-45-0

4-Hydroxy-2-(trifluoromethyl)thiophene

N-[(5-methyl-4-{[5-(trifluoromethyl)-3-thienyl]oxy}pyrimidin-2-yl)methyl]cyclopropanecarboxamide

N-[(5-methyl-4-{[5-(trifluoromethyl)-3-thienyl]oxy}pyrimidin-2-yl)methyl]cyclopropanecarboxamide

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 8h; Heating / reflux;18%
2,6-difluoro pyridine
1513-65-1

2,6-difluoro pyridine

4-Hydroxy-2-(trifluoromethyl)thiophene
217959-45-0

4-Hydroxy-2-(trifluoromethyl)thiophene

2-fluoro-6-(2-trifluoromethyl-4-thienyloxy)pyridine
653601-80-0

2-fluoro-6-(2-trifluoromethyl-4-thienyloxy)pyridine

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃; for 4h;

Thiophene-3-ol,5-(trifluoromethyl)- Specification

The Thiophene-3-ol,5-(trifluoromethyl)-, also known as 3(2H)-Thiophenone, 5-(trifluoromethyl)-, is an organic compound with the formula C5H3F3OS. With the CAS registry number 217959-45-0, its IUPAC name is 5-(trifluoromethyl)thiophen-3-one.

Physical properties of Thiophene-3-ol,5-(trifluoromethyl)-: (1)ACD/LogP: 2.08; (2)ACD/LogD (pH 5.5): 2.08; (3)ACD/LogD (pH 7.4): 2.08; (4)ACD/BCF (pH 5.5): 22.36; (5)ACD/BCF (pH 7.4): 22.36; (6)ACD/KOC (pH 5.5): 321.75; (7)ACD/KOC (pH 7.4): 321.75; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.482; (10)Molar Refractivity: 31.12 cm3; (11)Molar Volume: 109 cm3; (12)Surface Tension: 35.2 dyne/cm; (13)Density: 1.541 g/cm3; (14)Flash Point: 42.1 °C; (15)Enthalpy of Vaporization: 38.3 kJ/mol; (16)Boiling Point: 145.9 °C at 760 mmHg; (17)Vapour Pressure: 4.75 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(=O)C=C(S1)C(F)(F)F
(2)InChI: InChI=1S/C5H3F3OS/c6-5(7,8)4-1-3(9)2-10-4/h1H,2H2
(3)InChIKey: CYTOKNSEVPOFNF-UHFFFAOYSA-N

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