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ACTIVE PHARMA INGREDIENTS

3 API Suppliers, 2 USDMF, 1 JDMF, 1 Listed Suppliers, $ API Reference Price

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Chemistry

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Also known as: 76-05-1, Perfluoroacetic acid, Trifluoracetic acid, Trifluoroethanoic acid, 2,2,2-trifluoroacetic acid, Acetic acid, trifluoro-

Molecular Formula

C₂HF₃O₂

Molecular Weight

114.02 g/mol

InChI Key

DTQVDTLACAAQTR-UHFFFAOYSA-N

FDA UNII

E5R8Z4G708

A very strong halogenated derivative of acetic acid. It is used in acid catalyzed reactions, especially those where an ester is cleaved in peptide synthesis.

1 2D Structure

Trifluoroacetic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2,2-trifluoroacetic acid

2.1.2 InChI

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

2.1.3 InChI Key

DTQVDTLACAAQTR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(=O)(C(F)(F)F)O

2.2 Other Identifiers

2.2.1 UNII

E5R8Z4G708

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acid, Trifluoroacetic

2. Cesium Trifluoroacetate

3. Trifluoroacetate

4. Trifluoroacetate, Cesium

2.3.2 Depositor-Supplied Synonyms

1. 76-05-1

2. Perfluoroacetic Acid

3. Trifluoracetic Acid

4. Trifluoroethanoic Acid

5. 2,2,2-trifluoroacetic Acid

6. Acetic Acid, Trifluoro-

7. Trifluoroaceticacid

8. Tfa

9. Trifluoro Acetic Acid

10. Trifluoro-acetic Acid

11. Kyselina Trifluoroctova

12. Cf3cooh

13. Acetic Acid, 2,2,2-trifluoro-

14. Trifluroacetic Acid

15. Mfcd00004169

16. Nsc 77366

17. Triflouroacetic Acid

18. Triflouro Acetic Acid

19. Water-trifluoroacetic Acid

20. Peptide Trifluoroacetic Acid

21. Acetic Acid-d, Trifluoro-

22. Wash Buffer

23. 2,2,2-trifluoro-acetic Acid

24. Dtxsid9041578

25. Chebi:45892

26. Trifluoroacetic Acid, Hplc Grade

27. E5r8z4g708

28. Nsc-77366

29. Trifluoroacetic Acid, Biochemical Grade

30. R3, Trifluoroacetic Acid

31. 0.1% Tfa In Water

32. R4a, Trifluoroacetic Acid

33. 0.1% Tfa In Acn

34. 0.1% Tfa In Acn,

35. 0.1% Trifluoroacetic Acid In Water (v/v)

36. Trifluoroacetic Acid, Reagentplus(r), 99%

37. Copper(ii) Trifluoroacetate Hydrate

38. Kyselina Trifluoroctova [czech]

39. 0.1% Trifluoroacetic Acid In Acetonitrile (v/v)

40. Einecs 200-929-3

41. Un2699

42. Ipc-pffa-2

43. Brn 0742035

44. Unii-e5r8z4g708

45. Ai3-28549

46. Trifluoraceticacid

47. Trifluoroacetyloxy

48. Trifluroaceticacid

49. Aceticacid, 2,2,2-trifluoro-

50. Trifluoressigsaure

51. Hsdb 7508

52. Trifluoressigsaeure

53. Trifloroacetic Acid

54. Trifluoroactic Acid

55. Trifiuoroacetic Acid

56. Trifluoro Aceticacid

57. Trifluoroacetic Aicd

58. Trifluoroacetic-acid

59. Trifluoroacteic Acid

60. Tri-fluoroacetic Acid

61. Acide Trifluoroacetique

62. Tri-fluoro Acetic Acid

63. Trifluoro- Acetic Acid

64. F3ccooh

65. Wln: Qvxfff

66. Perfluoro-n-ethanoic Acid

67. 123333-88-0

68. Cf3co2h

69. F3cco2h

70. Schembl474

71. 0.1% Tfa In Water,

72. 0.1% Tfa In Water;

73. Cf3c(o)oh

74. Ec 200-929-3

75. 2,2,2-trifluoracetic Acid

76. Nciopen2_000728

77. 1,1,1 Trifluoroacetic Acid

78. 2,2,2-triflouroacetic Acid

79. Trifluoroacetic Acid 99%min

80. 4-02-00-00458 (beilstein Handbook Reference)

81. 0.05% Tfa In Acn

82. Perfluoroethane Carboxylic Acid

83. 2,2,2,-trifluoroacetic Acid

84. Chembl506259

85. Amy3605

86. Trifluoroacetic Acid [ii]

87. Trifluoroacetic Acid [mi]

88. 1w70

89. Trifluoroacetic Acid [hsdb]

90. Act08924

91. Cs-b0890

92. Nsc77366

93. Zinc3860798

94. Stl264183

95. Trifluoroacetic Acid (peptide Grade)

96. Trifluoroacetic Acid, Commercial Grade

97. Akos000118999

98. Trifluoroacetic Acid (acd/name 4.0)

99. Trifluoroacetic Acid, P.a., 99.8%

100. Sb13471

101. Un 2699

102. Trifluoroacetic Acid, Analytical Standard

103. Bp-20560

104. Ds-003453

105. Ft-0645072

106. Q0053

107. T0431

108. Trifluoroacetic Acid, For Hplc, >=99.0%

109. Trifluoroacetic Acid, Peptide Synthesis Grade

110. Trifluoroacetic Acid [un2699] [corrosive]

111. Q412033

112. Acetonitrile With 0.1% Trifluoroacetic Acid (v/v)

113. Q-201877

114. Trifluoroacetic Acid, Saj Special Grade, >=99.0%

115. Trifluoroacetic Acid, Vetec(tm) Reagent Grade, 99%

116. Acetonitrile With 0.05% Trifluoroacetic Acid (v/v)

117. Trifluoroacetic Acid, >=99.995% Trace Metals Grade

118. Trifluoroacetic Acid, Uv Hplc Spectroscopic, 99.8%

119. F2190-0649

120. Trifluoroacetic Acid, Anhydrous, Zero2(tm), >=99.0%

121. Z1258948176

122. Trifluoroacetic Acid, Puriss. P.a., For Hplc, >=99.0% (gc)

123. Trifluoroacetic Acid, For Protein Sequence Analysis, >=99.5% (t)

124. Bruker Standard Solvent, For Maldi Ms, 50% Acn + 47.5% H2o + 2.5% Tfa

125. Trifluoroacetic Acid Solution, Bioreagent, Suitable For Protein Sequencing, ~25% In H2o

126. Trifluoroacetic Acid, >=99%, Purified By Redistillation, For Protein Sequencing

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂HF₃O₂
Molecular Weight	114.02 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	113.99286376 g/mol
Monoisotopic Mass	113.99286376 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	83.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

To elucidate the possible role of biotransformation in 1,1,1,3,3-pentafluoropropane (HFC-245fa)-induced cardiotoxicity, the biotransformation of HFC-245fa was investigated in rats after inhalation exposure ... Male and female rats were exposed by inhalation to 50,000, 10,000, and 2,000 ppm 1,1,1,3,3-pentafluoropropane for 6 hr, urine was collected for 72 hr ... Trifluoroacetic acid and inorganic fluoride were identified as major urinary metabolites of 1,1,1,3,3-pentafluoropropane ... .

PMID:12018995 Bayer T et al; Chem Res Toxicol. 15(5):723-33 (2002)

Trifluoroacetic acid is a known human metabolite of (R)-halothane.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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API Reference Price

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