CAS 86-98-6

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2 Related Intermediates

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Chemistry

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Also known as: 86-98-6, Quinoline, 4,7-dichloro-, 4,7-dichloro-quinoline, Amodiaquine impurity 1, Mfcd00006774, Tl 1473

Molecular Formula

C₉H₅Cl₂N

Molecular Weight

198.05 g/mol

InChI Key

HXEWMTXDBOQQKO-UHFFFAOYSA-N

FDA UNII

Z61O2HEQ2J

4,7-dichloroquinoline is a natural product found in Aloe castellorum with data available.

1 2D Structure

CAS 86-98-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,7-dichloroquinoline

2.1.2 InChI

InChI=1S/C9H5Cl2N/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H

2.1.3 InChI Key

HXEWMTXDBOQQKO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=CN=C2C=C1Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

Z61O2HEQ2J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 86-98-6

2. Quinoline, 4,7-dichloro-

3. 4,7-dichloro-quinoline

4. Amodiaquine Impurity 1

5. Mfcd00006774

6. Tl 1473

7. Z61o2heq2j

8. Nsc-593

9. 1138471-54-1

10. Nsc 593

11. 4, 7-dichloroquinoline

12. Einecs 201-714-7

13. Unii-z61o2heq2j

14. Brn 0125359

15. Ai3-50374

16. 4,7dichloroquinoline

17. 4.7-dichloroquinoline

18. 4,7 Dichloroquinoline

19. Quinoline,7-dichloro-

20. 4,7-dichloroquinolinium

21. Dsstox_cid_31163

22. 4,7-bis(chloranyl)quinoline

23. Dsstox_gsid_52590

24. 5-20-07-00316 (beilstein Handbook Reference)

25. Bidd:gt0207

26. Schembl317202

27. Chloroquine Related Compound A

28. 4,7-dichloroquinoline, 97%

29. Chembl319828

30. Nsc593

31. Wln: T66 Bnj Eg Ig

32. 4,7 Dichloro Quinoline

33. Dtxsid0052590

34. Dichloroquinoline, 4,7-

35. 4,7-dichloroquinoline, >=99%

36. Zinc119471

37. Act10425

38. Bcp32292

39. Bcp32636

40. Str01070

41. Tox21_303863

42. Akos000119603

43. Am81211

44. Cs-w020014

45. Ps-8247

46. Sb67463

47. Cas-86-98-6

48. Ncgc00357128-01

49. Ac-10930

50. Ac-31966

51. Bp-12433

52. Sy001735

53. Db-011261

54. D1100

55. Ft-0617285

56. Ft-0617286

57. 86d986

58. Chloroquine Related Compound A [usp-rs]

59. D77863

60. A841902

61. Q-200422

62. Chloroquine Related Compound A [usp Impurity]

63. Q27295050

64. F0001-2149

65. Hydroxychloroquine Sulfate Impurity G [ep Impurity]

66. Chloroquine Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₅Cl₂N
Molecular Weight	198.05 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	196.9799046 g/mol
Monoisotopic Mass	196.9799046 g/mol
Topological Polar Surface Area	12.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	163
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