CAS 7716-66-7

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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 Formula	C₇H₄ClNS
Molecular Weight	169.63 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	168.9752980 g/mol
Monoisotopic Mass	168.9752980 g/mol
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	131
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