CAS 612-57-7

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Also known as: 612-57-7, Quinoline, 6-chloro-, 6-chloro-quinoline, Mfcd00024024, K4a4bau5se, Nsc-4682

Molecular Formula

C₉H₆ClN

Molecular Weight

163.60 g/mol

InChI Key

GKJSZXGYFJBYRQ-UHFFFAOYSA-N

FDA UNII

K4A4BAU5SE

1 2D Structure

CAS 612-57-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chloroquinoline

2.1.2 InChI

InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H

2.1.3 InChI Key

GKJSZXGYFJBYRQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=CC(=C2)Cl)N=C1

2.2 Other Identifiers

2.2.1 UNII

K4A4BAU5SE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 612-57-7

2. Quinoline, 6-chloro-

3. 6-chloro-quinoline

4. Mfcd00024024

5. K4a4bau5se

6. Nsc-4682

7. Ccris 3981

8. Nsc 4682

9. Einecs 210-314-1

10. Unii-k4a4bau5se

11. Nsc4682

12. Quinoline, 6-chloro-,

13. 6-chloroquinoline, 99%

14. Chloroquinoline, 6-

15. Schembl359841

16. Dtxsid3060611

17. Zinc66127

18. Amy2634

19. Act05781

20. Bcp20124

21. Bbl011738

22. Stk802545

23. Akos000276639

24. Ac-5982

25. Cs-w007925

26. Ps-5085

27. Sb67451

28. Sy021132

29. Db-053822

30. Ft-0602532

31. En300-42121

32. F13912

33. A833128

34. J-518663

35. Q27281945

36. Z1235963321

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₆ClN
Molecular Weight	163.60 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	163.0188769 g/mol
Monoisotopic Mass	163.0188769 g/mol
Topological Polar Surface Area	12.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138
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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