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Also known as: 37441-29-5, 5-amino-2,4,6-triiodoisophthaloyl chloride, 5-amino-2,4,6- triiodisophthaloyl acid dichloride, 5-amino-2,4,6-triiodobenzene-1,3-dicarbonyl chloride, 5-amino-2,4,6-triiodo-isophtaloyl dichloride, 5-amino-2,4,6-triiodisophthaloyl acid dichloride
Molecular Formula
C8H2Cl2I3NO2
Molecular Weight
595.72  g/mol
InChI Key
FBJVWRITWDYUAC-UHFFFAOYSA-N
FDA UNII
9OP12587AJ

CAS 37441-29-5
1 2D Structure

CAS 37441-29-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-amino-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
2.1.2 InChI
InChI=1S/C8H2Cl2I3NO2/c9-7(15)1-3(11)2(8(10)16)5(13)6(14)4(1)12/h14H2
2.1.3 InChI Key
FBJVWRITWDYUAC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1(=C(C(=C(C(=C1I)N)I)C(=O)Cl)I)C(=O)Cl
2.2 Other Identifiers
2.2.1 UNII
9OP12587AJ
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 37441-29-5

2. 5-amino-2,4,6-triiodoisophthaloyl Chloride

3. 5-amino-2,4,6- Triiodisophthaloyl Acid Dichloride

4. 5-amino-2,4,6-triiodobenzene-1,3-dicarbonyl Chloride

5. 5-amino-2,4,6-triiodo-isophtaloyl Dichloride

6. 5-amino-2,4,6-triiodisophthaloyl Acid Dichloride

7. 5-amino-2,4,6-triiodo-1,3-benzenedicarboxylic Acid Dichloride

8. 9op12587aj

9. 3,5-bis(chlorocarbonyl)-2,4,6-triiodobenzenamine

10. 1,3-benzenedicarbonyl Dichloride, 5-amino-2,4,6-triiodo-

11. Iohexol Impurity L [ep]

12. Unii-9op12587aj

13. 5-amino-2,4,6-triiodisophthaloyl Dichloride

14. 5-amino-2,4,6-triiodo-1,3-benzenedicarbonyldichloride

15. Coumarin152

16. Ec 417-220-1

17. Schembl620188

18. 1,3-benzenedicarbonyldichloride, 5-amino-2,4,6-triiodo-

19. Dtxsid20190891

20. Bcp09381

21. Mfcd00270836

22. Zinc77271477

23. Akos015894293

24. Ac-8410

25. Iohexol Impurity L [ep Impurity]

26. As-15641

27. 5-amino-2,4,6-triodoisophthalolylchloride

28. 5-amino-2,4,6-triiodoisophthaloyldichloride

29. Ft-0639373

30. 5-amino-2,4,6-triiodo Isophthaloyl Chloride

31. 5-amino-2,4,6-triiodo-isophthaloyl Dichloride

32. 2,4,6-triiodo-5-aminoisophthalic Acid Dichloride

33. 441a295

34. 5-amino-2,4,6-triiodoisophthalic Acid Dichloride

35. A823652

36. 2,4,6-triiodo-5-amino-isophthalic Acid Dichloride

37. 5-amino-2,4,6-triiodo-isophthalic Acid Dichloride

38. 5-amino-2,4,6-triiodo-isophthalic Acid-dichloride

39. Q27272835

40. 5-azanyl-2,4,6-tris(iodanyl)benzene-1,3-dicarbonyl Chloride

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 595.72 g/mol
Molecular Formula C8H2Cl2I3NO2
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass594.6597 g/mol
Monoisotopic Mass594.6597 g/mol
Topological Polar Surface Area60.2 Ų
Heavy Atom Count16
Formal Charge0
Complexity290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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