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Synopsis

ACTIVE PHARMA INGREDIENTS

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Also known as: 98-08-8, (trifluoromethyl)benzene, Trifluoromethylbenzene, Phenylfluoroform, Alpha,alpha,alpha-trifluorotoluene, Benzene, (trifluoromethyl)-

Molecular Formula

C₇H₅F₃

Molecular Weight

146.11 g/mol

InChI Key

GETTZEONDQJALK-UHFFFAOYSA-N

FDA UNII

49R6421K89

1 2D Structure

Toluene Trifluoride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

trifluoromethylbenzene

2.1.2 InChI

InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

2.1.3 InChI Key

GETTZEONDQJALK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

49R6421K89

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Trifluoromethylbenzene

2.3.2 Depositor-Supplied Synonyms

1. 98-08-8

2. (trifluoromethyl)benzene

3. Trifluoromethylbenzene

4. Phenylfluoroform

5. Alpha,alpha,alpha-trifluorotoluene

6. Benzene, (trifluoromethyl)-

7. Benzylidyne Fluoride

8. Benzenyl Fluoride

9. A,a,a-trifluorotoluene

10. Usaf Ma-16

11. Phcf3

12. Trifluorotoluene

13. Nsc 8038

14. Un2338

15. Omega-trifluorotoluene

16. Cf3ph

17. Trifluoromethyl-benzene

18. Trifluoro(phenyl)methane

19. C6h5cf3

20. Chebi:36810

21. Toluene, .alpha.,.alpha.,.alpha.-trifluoro-

22. Nsc-8038

23. Alpha, Alpha, Alpha-trifluorotoluene

24. .alpha.,.alpha.,.alpha.-trifluorotoluene

25. 49r6421k89

26. Trifluoro Toluene

27. Toluene Trifluoride

28. Ccris 2808

29. Hsdb 2077

30. (trifluoromethyl)-benzene

31. Einecs 202-635-0

32. Toluene, Alpha,alpha,alpha-trifluoro-

33. Brn 1906908

34. Trifluortoluol

35. Ai3-14870

36. Trifluoro-toluene

37. Unii-49r6421k89

38. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Benzene-d6 (99.6 Atom % D)

39. Mfcd00000372

40. Trifluoromethyl Benzene

41. 4-trifluoromethylbenzene

42. Trifluoro Methyl Benzene

43. Wln: Fxffr

44. .omega.-trifluorotoluene

45. Dsstox_cid_4589

46. Schembl8692

47. Dsstox_rid_77459

48. Dsstox_gsid_24589

49. Benzotrifluoride [mi]

50. 4-05-00-00802 (beilstein Handbook Reference)

51. Chembl15897

52. Surrogate Standard, Epa 601/

53. Dtxsid2024589

54. .alpha.,.alpha.-trifluorotoluene

55. Alpha,alpha.alpha-trifluorotoluene

56. Nsc8038

57. Zinc8100863

58. Toluene, .alpha.-trifluoro-

59. Tox21_200954

60. Stl453680

61. 1',1',1'-trifluorotoluene

62. Akos000120183

63. Am62156

64. Un 2338

65. Un-2338

66. Cas-98-08-8

67. Alpha , Alpha , Alpha -trifluorotoluene

68. Ncgc00091831-01

69. Ncgc00091831-02

70. Ncgc00258507-01

71. Trifluorotoluene, A,a,a-trifluorotoluene

72. Ps-11886

73. Alpha,alpha,alpha-trifluorotoluene, >=99%

74. (1,1',1''-trifluoromethyl)benzene

75. Ft-0622737

76. T0439

77. Benzotrifluoride [un2338] [flammable Liquid]

78. A845805

79. Q409755

80. Alpha,alpha,alpha-trifluorotoluene, Anhydrous, >=99%

81. F0001-2313

82. Alpha,alpha,alpha-trifluorotoluene 2000 Microg/ml In Methanol

83. Alpha,alpha,alpha-trifluorotoluene Solution, Certified Reference Material, 10,000 Mug/ml In Methanol

84. Alpha,alpha,alpha-trifluorotoluene Solution, Certified Reference Material, 2000 Mug/ml In Methanol

85. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Benzene-d6 (99.6 Atom % D), Nmr Tube Size 10 Mm X 8 In.

86. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Benzene-d6 (99.6 Atom % D), Nmr Tube Size 3 Mm X 8 In.

87. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Benzene-d6 (99.6 Atom % D), Nmr Tube Size 5 Mm X 8 In.

88. Alpha,alpha,alpha-trifluorotoluene Solution, Nmr Reference Standard, 0.05% In Chloroform-d ("100%", 99.96 Atom % D), Nmr Tube Size 5 Mm X 8 In.

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅F₃
Molecular Weight	146.11 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	146.03433465 g/mol
Monoisotopic Mass	146.03433465 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	99.9
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 Drug and Medication Information

4.1 Drug Warning

Food and Environmental Agents: Effect on Breast-Feeding: Reported Sign or Symptom in Infant or Effect on Lactation: Fluorides: None. /from Table 7/

Report of the American Academy of Pediatrics Committee on Drugs in Pediatrics 93 (1): 142 (1994)

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