CAS 18480-53-0

Chemistry

Chemistry

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Also known as: 18480-53-0, 3,4-dichloro-5-isothiazolecarboxylic acid, 5-isothiazolecarboxylic acid, 3,4-dichloro-, 3,4-dichloro-5-carboxyisothiazole, 3,4-dichloro-5-isothiazolecarboxylate, 3,4-dichloro-1,2-thiazole-5-carboxylic acid

Molecular Formula

C₄HCl₂NO₂S

Molecular Weight

198.03 g/mol

InChI Key

HQZKNCJWLIWCSV-UHFFFAOYSA-N

FDA UNII

1C7254T4E6

1 2D Structure

CAS 18480-53-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dichloro-1,2-thiazole-5-carboxylic acid

2.1.2 InChI

InChI=1S/C4HCl2NO2S/c5-1-2(4(8)9)10-7-3(1)6/h(H,8,9)

2.1.3 InChI Key

HQZKNCJWLIWCSV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1(=C(SN=C1Cl)C(=O)O)Cl

2.2 Other Identifiers

2.2.1 UNII

1C7254T4E6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,4-dichloro-5-isothiazolecarboxylate

2. Potassium 3,4-dichloro-5-isothiazolecarboxylate

2.3.2 Depositor-Supplied Synonyms

1. 18480-53-0

2. 3,4-dichloro-5-isothiazolecarboxylic Acid

3. 5-isothiazolecarboxylic Acid, 3,4-dichloro-

4. 3,4-dichloro-5-carboxyisothiazole

5. 3,4-dichloro-5-isothiazolecarboxylate

6. 3,4-dichloro-1,2-thiazole-5-carboxylic Acid

7. 3,4-dichloro-isothiazole-5-carboxylic Acid

8. 5-isothiazolecarboxylicacid, 3,4-dichloro-

9. 3,4-dichloro-5-isothiazole Carboxylic Acid

10. 1c7254t4e6

11. Unii-1c7254t4e6

12. Ec 619-518-9

13. Dsstox_cid_21467

14. Dsstox_rid_79744

15. Dsstox_gsid_41467

16. Schembl1170450

17. Chembl3183876

18. Dtxsid7041467

19. Amy31917

20. Bcp00113

21. Zinc1996304

22. Tox21_300870

23. Mfcd03789232

24. Akos006278926

25. Cs-w021795

26. 3,4-dichloroisothiazole-5-carboxylicacid

27. Dichloro-1,2-thiazole-5-carboxylic Acid

28. Ncgc00248195-01

29. Ncgc00254774-01

30. As-10714

31. Bp-10140

32. 5-isothiazolecarboxylic Acid, 3,4dichloro

33. 3,4-dichloro-5-isothiazole-carboxylic Acid

34. 5-isothiazolecarboxylic Acid,3,4-dichloro-

35. Cas-18480-53-0

36. Ft-0645947

37. 480d530

38. 3,4-dichloroisothiazole-5-carboxylic Acid, Aldrichcpr

39. Q27252224

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄HCl₂NO₂S
Molecular Weight	198.03 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	196.9105048 g/mol
Monoisotopic Mass	196.9105048 g/mol
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	156
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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3,4-DICHLOROISOTHIAZOLE-5-CARBOXYLIC ACID

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CAS Number

18480-53-0

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