CAS 133-91-5

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Also known as: 133-91-5, 2-hydroxy-3,5-diiodobenzoic acid, Benzoic acid, 2-hydroxy-3,5-diiodo-, 3,5-diiodo-2-hydroxybenzoic acid, 2-hydroxy-3,5-diiodobenzoate, 3,5-diiodosalicylate

Molecular Formula

C₇H₄I₂O₃

Molecular Weight

389.91 g/mol

InChI Key

DHZVWQPHNWDCFS-UHFFFAOYSA-N

FDA UNII

1496OH15B6

1 2D Structure

CAS 133-91-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-3,5-diiodobenzoic acid

2.1.2 InChI

InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

2.1.3 InChI Key

DHZVWQPHNWDCFS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1C(=O)O)O)I)I

2.2 Other Identifiers

2.2.1 UNII

1496OH15B6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,5-diiodosalicylic Acid, Disodium Salt

2. 3,5-diiodosalicylic Acid, Lithium Salt

3. 3,5-diiodosalicylic Acid, Monolithium Salt

4. 3,5-diiodosalicylic Acid, Monosodium Salt

5. Lithium Di-iodosalicylate

6. Lithium Diiodosalicilate

7. Lithium Diiodosalicylate

2.3.2 Depositor-Supplied Synonyms

1. 133-91-5

2. 2-hydroxy-3,5-diiodobenzoic Acid

3. Benzoic Acid, 2-hydroxy-3,5-diiodo-

4. 3,5-diiodo-2-hydroxybenzoic Acid

5. 2-hydroxy-3,5-diiodobenzoate

6. 3,5-diiodosalicylate

7. Salicylic Acid, 3,5-diiodo-

8. 2-hydroxy-3,5-diiodo-benzoic Acid

9. 2-hydroxy-3,5-diiodobenzenecarboxylic Acid

10. Mfcd00002444

11. Nsc 6303

12. Benzoic Acid, 3,5-diiodo-2-hydroxy-

13. 3,5-di-iodo Salicylic Acid

14. Chembl1232243

15. Nsc6303

16. Nsc-6303

17. 1496oh15b6

18. Diiodosalicylic Acid

19. Diu

20. Einecs 205-124-0

21. Brn 2615358

22. Ai3-33355

23. Unii-1496oh15b6

24. 3,5-diidosalicylic Acid

25. 3.5-diiodosalicylic Acid

26. Salicylic Acid,5-diiodo-

27. 3,5-di-iodosalicylicacid

28. 3,5-diiodo Salicylic Acid

29. Ec 205-124-0

30. Wln: Qvr Bq Ci Ei

31. 3,5 -diiodo Salicylic Acid

32. 1321-04-6

33. Schembl425350

34. Dtxsid3059636

35. 3,5-diiodosalicylic Acid, 99%

36. Bcp21693

37. Zinc3860382

38. Bdbm50404080

39. Stk301498

40. Akos001049528

41. Cs-w009393

42. Db04674

43. 3,5-diiodosalicylic Acid [mi]

44. Ac-23693

45. As-12979

46. Sy014327

47. D1677

48. Ft-0614632

49. D88046

50. Q223023

51. Sr-01000048884

52. J-650227

53. Sr-01000048884-1

54. W-108290

55. Z56957494

56. 3,5-diiodo-2-hydroxybenzoic Acid Pound>>2-hydroxy-3,5-diiodobenzoic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄I₂O₃
Molecular Weight	389.91 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	389.82499 g/mol
Monoisotopic Mass	389.82499 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	186
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