CAS 147-93-3

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6 End Use APIs
37 Related Intermediates

Chemistry

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Also known as: 2-mercaptobenzoic acid, 147-93-3, 2-sulfanylbenzoic acid, O-mercaptobenzoic acid, 2-thiosalicylic acid, O-thiosalicylic acid

Molecular Formula

C₇H₆O₂S

Molecular Weight

154.19 g/mol

InChI Key

NBOMNTLFRHMDEZ-UHFFFAOYSA-N

FDA UNII

CIP6LXN5XW

1 2D Structure

CAS 147-93-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-sulfanylbenzoic acid

2.1.2 InChI

InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

2.1.3 InChI Key

NBOMNTLFRHMDEZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C(=O)O)S

2.2 Other Identifiers

2.2.1 UNII

CIP6LXN5XW

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-mercaptobenzoic Acid

2. 2-sulfanylbenzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 2-mercaptobenzoic Acid

2. 147-93-3

3. 2-sulfanylbenzoic Acid

4. O-mercaptobenzoic Acid

5. 2-thiosalicylic Acid

6. O-thiosalicylic Acid

7. 2-carboxythiophenol

8. O-sulfhydrylbenzoic Acid

9. O-benzoic Acid Thiol

10. O-carboxythiophenol

11. Benzoic Acid, 2-mercapto-

12. O-mercaptobenzoesaeure

13. Benzoic Acid, O-mercapto-

14. Benzoic Acid, Mercapto-

15. Salicylic Acid, 2-thio-

16. 2-mercapto-benzoic Acid

17. Usaf Kf-2

18. Usaf Xr-35

19. Thiophenol-2-carboxylic Acid

20. Mfcd00004836

21. Usaf Ek-t-2805

22. Nsc 2184

23. Thiosalicylate

24. Nsc 660640

25. Cip6lxn5xw

26. Chebi:59124

27. Nsc2184

28. Nsc-2184

29. Nsc660640

30. Nsc-660640

31. Ncgc00018107-04

32. Dsstox_cid_28958

33. Dsstox_rid_83223

34. Dsstox_gsid_49032

35. Cas-147-93-3

36. O-mercaptobenzoesaeure [german]

37. Hsdb 2739

38. Unii-cip6lxn5xw

39. Einecs 205-704-3

40. Brn 0508507

41. Ai3-23963

42. Thiosalicyclic Acid

43. 2-thiobenzoic Acid

44. Jke

45. Pirosal (tn)

46. Thiocyl (tn)

47. 2-mercaptobenzoicacid

48. O-mercapto Benzoic Acid

49. O-mercapto-benzoic-acid

50. Wln: Shr Bvq

51. 2-sulfanylbenzoic Acid #

52. Thiosalicylic Acid, 97%

53. Thiosalicylic Acid, 98%

54. Schembl50376

55. 4-10-00-00272 (beilstein Handbook Reference)

56. Mls000069414

57. Chembl119888

58. Thiosalicylic Acid [mi]

59. Dtxsid4049032

60. Thiosalicylic Acid [inci]

61. Zinc284503

62. Amy32527

63. Str00467

64. Thiosalicylic Acid [who-dd]

65. 2-thiosalicylic Acid [hsdb]

66. Tox21_113560

67. Stl163871

68. Akos000119389

69. Tox21_113560_1

70. At20777

71. Cs-w020627

72. Db14026

73. Ncgc00018107-01

74. Ncgc00018107-02

75. Ncgc00018107-03

76. Ncgc00018107-05

77. Ncgc00022652-03

78. Thiosalicylic Acid [usp Impurity]

79. Smr000059130

80. Sy007814

81. Ft-0652823

82. M0054

83. A19452

84. D08586

85. J-008427

86. J-524965

87. Q1312775

88. Brd-k36998189-001-01-9

89. F2191-0258

90. Z1270312072

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₆O₂S
Molecular Weight	154.19 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	154.00885060 g/mol
Monoisotopic Mass	154.00885060 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	136
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