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CAS 7716-66-7
Also known as: 7716-66-7, 3-chlorobenzo[d]isothiazole, 3-chloro-1,2-benzothiazole, 3-chlorobenzisothiazole, 1,2-benzisothiazole, 3-chloro-, Mfcd00673254
Molecular Formula
C7H4ClNS
Molecular Weight
169.63  g/mol
InChI Key
BCPVKLRBQLRWDQ-UHFFFAOYSA-N

1 2D Structure

CAS 7716-66-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-chloro-1,2-benzothiazole
2.1.2 InChI
InChI=1S/C7H4ClNS/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
2.1.3 InChI Key
BCPVKLRBQLRWDQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NS2)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 7716-66-7

2. 3-chlorobenzo[d]isothiazole

3. 3-chloro-1,2-benzothiazole

4. 3-chlorobenzisothiazole

5. 1,2-benzisothiazole, 3-chloro-

6. Mfcd00673254

7. 3-chloro-benzo[d]isothiazole

8. 3-chloro-1,2-benzoisothiazole

9. 3-chlorobenzo[d]isothia-zole

10. Schembl291121

11. 3-chlorobenzoisothiazole

12. 3-chloro-(1,2-benzisothiazole)

13. Dtxsid20344599

14. Hms1732n07

15. Zinc2380704

16. Ac-224

17. Bbl010761

18. Stk576537

19. Akos000117368

20. Am10684

21. At19018

22. Cs-w016032

23. Ps-4455

24. Sb14698

25. Sy050239

26. Db-050606

27. A9771

28. Bb 0216396

29. C1991

30. Ft-0615291

31. En300-10958

32. 716c667

33. Q-200367

34. F0001-1985

35. 3-chlorobenzo[d]isothiazole;3-chloro-1,2-benzoisothiazole

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 169.63 g/mol
Molecular Formula C7H4ClNS
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass168.9752980 g/mol
Monoisotopic Mass168.9752980 g/mol
Topological Polar Surface Area41.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity131
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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Beijing Cooperate Pharmaceutical Co.,Ltd is a high-tech company specializing in pharmaceutical and advanc...
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Beijing Cooperate Pharmaceutical Co.,Ltd is a high-tech company specializing in pharmaceutical and advanc...
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(3aR,7aR)-4'-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H...

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