CAS 96-97-9

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Also known as: 2-hydroxy-5-nitrobenzoic acid, 96-97-9, Anilotic acid, Benzoic acid, 2-hydroxy-5-nitro-, 5-nitro-2-hydroxybenzoic acid, 2-hydroxy-5-nitro-benzoic acid

Molecular Formula

C₇H₅NO₅

Molecular Weight

183.12 g/mol

InChI Key

PPDRLQLKHRZIJC-UHFFFAOYSA-N

FDA UNII

82L9G7FYZ3

1 2D Structure

CAS 96-97-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-5-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)

2.1.3 InChI Key

PPDRLQLKHRZIJC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

82L9G7FYZ3

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2-hydroxy-5-nitrobenzoic Acid

2. 96-97-9

3. Anilotic Acid

4. Benzoic Acid, 2-hydroxy-5-nitro-

5. 5-nitro-2-hydroxybenzoic Acid

6. 2-hydroxy-5-nitro-benzoic Acid

7. Salicylic Acid, 5-nitro-

8. Mfcd00007338

9. 5-nitro-salicylic Acid

10. Unii-82l9g7fyz3

11. 82l9g7fyz3

12. Chebi:61281

13. Nsc 183

14. Nsc-183

15. Einecs 202-548-8

16. Ai3-08840

17. Ec 202-548-8

18. 2-hydroxy-5-nitrobenzoic Acid (5-nitrosalicylic Acid)

19. 5-nitrosalicylsyre

20. 6r7

21. Mesalamine Impurity N

22. 5-nitro Salicylic Acid

23. 5-nitro Salicyclic Acid

24. 5nsa

25. 5-nitro-2-oxido-benzoate

26. 5-nitrosalicyclic Acid

27. Schembl129889

28. Nsc183

29. Chembl1940317

30. Dtxsid2059142

31. 5-nitro-2-oxidanyl-benzoic Acid

32. 5-nitrosalicylic Acid Monohydrate

33. 5-nitrosalicylic Acid [mi]

34. Amy28238

35. Stk259706

36. 2-hydroxy-5-nitrobenzoic Acid, 99%

37. Akos003241764

38. Cs-w017068

39. 5-nitro-2-hydroxobenzoic Acid Monohydrate

40. Ac-13724

41. As-10805

42. Sy012884

43. Mesalazine Impurity N [ep Impurity]

44. Ft-0620722

45. N0257

46. En300-41267

47. C19789

48. S10804

49. A845661

50. Ak-918/40744396

51. Q238554

52. W-100125

53. Z276119910

54. 2-hydroxy-5-nitrobenzoic Acid; 5-nitrosalicylic Acid; Anilotic Acid; 5-nitro-2-hydroxybenzoic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₅NO₅
Molecular Weight	183.12 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	103
Heavy Atom Count	13
Formal Charge	0
Complexity	223
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