CAS 37441-29-5

Chemistry

Chemistry

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

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 Formula	C₈H₂Cl₂I₃NO₂
Molecular Weight	595.72 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	594.6597 g/mol
Monoisotopic Mass	594.6597 g/mol
Topological Polar Surface Area	60.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	290
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

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