CAS-618-88-2

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5 End Use APIs
15 Related Intermediates

Chemistry

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Also known as: 618-88-2, 5-nitrobenzene-1,3-dicarboxylic acid, 5-nitro-1,3-benzenedicarboxylic acid, 5-nitro-m-phthalic acid, 5-nitroisophthalicacid, Isophthalic acid, 5-nitro-

Molecular Formula

C₈H₅NO₆

Molecular Weight

211.13 g/mol

InChI Key

NBDAHKQJXVLAID-UHFFFAOYSA-N

FDA UNII

G7RZ7LC76U

1 2D Structure

CAS 618-88-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-nitrobenzene-1,3-dicarboxylic acid

2.1.2 InChI

InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)

2.1.3 InChI Key

NBDAHKQJXVLAID-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O

2.2 Other Identifiers

2.2.1 UNII

G7RZ7LC76U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 618-88-2

2. 5-nitrobenzene-1,3-dicarboxylic Acid

3. 5-nitro-1,3-benzenedicarboxylic Acid

4. 5-nitro-m-phthalic Acid

5. 5-nitroisophthalicacid

6. Isophthalic Acid, 5-nitro-

7. 1,3-benzenedicarboxylic Acid, 5-nitro-

8. 1-nitrobenzene-3,5-dicarboxylic Acid

9. Nsc 66545

10. G7rz7lc76u

11. Nsc-66545

12. 5-nipa

13. 5-nitro-1,3-benzenedicarboxylic Acid; 1-nitrobenzene-3,5-dicarboxylic Acid; 5-nitro-m-phthalic Acid; 5-nitroisophthalic Acid; Nsc 66545

14. Unii-g7rz7lc76u

15. 5-nitroisophthalate

16. Einecs 210-568-3

17. Mfcd00007254

18. 5-nitroisophtalic Acid

19. 5-nitroisopthalic Acid

20. 5-nitro-isophthalic Acid

21. 5-nitro Iso-phthalic Acid

22. Ec 210-568-3

23. Dsstox_cid_21540

24. Dsstox_rid_79770

25. Dsstox_gsid_41540

26. Schembl232779

27. 5-nitroisophthalic Acid, 98%

28. Chembl2179899

29. Dtxsid7041540

30. Schembl19245496

31. Nbdahkqjxvlaid-uhfffaoysa-

32. Glycopyrrolate Related Compound A

33. 3-carboxy-5-nitrobenzoic Acidanion

34. 3-nitro-5-carboxybenzoic Acidanion

35. Amy21961

36. Bcp31127

37. Nsc66545

38. Zinc1693948

39. Tox21_300768

40. Stk498488

41. Akos000283439

42. Ac-8407

43. Ncgc00248162-01

44. Ncgc00254672-01

45. As-11792

46. Cas-618-88-2

47. A8568

48. Cs-0020271

49. Ft-0601844

50. N0520

51. E80888

52. Glycopyrrolate Related Compound A [usp-rs]

53. W-105085

54. Glycopyrronium Bromide Impurity O [ep Impurity]

55. Q27278901

56. 5-nitroisophthalic Acid, Vetec(tm) Reagent Grade, 98%

57. F8881-4399

58. Glycopyrrolate Related Compound A [usp Impurity]

59. Isophthalic Acid, 5-nitro-;5-nitro-1,3-benzenedicarboxylic Acid

60. Glycopyrrolate Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅NO₆
Molecular Weight	211.13 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	211.01168688 g/mol
Monoisotopic Mass	211.01168688 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	274
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