CAS 1594-56-5

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Also known as: 1594-56-5, Dntb, Grzybol, Nirit, Nirit supra, 2,4-dinitro-1-thiocyanobenzene

Molecular Formula

C₇H₃N₃O₄S

Molecular Weight

225.18 g/mol

InChI Key

XQDQRCRASHAZBA-UHFFFAOYSA-N

FDA UNII

I0559FK639

1 2D Structure

CAS 1594-56-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,4-dinitrophenyl) thiocyanate

2.1.2 InChI

InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

2.1.3 InChI Key

XQDQRCRASHAZBA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N

2.2 Other Identifiers

2.2.1 UNII

I0559FK639

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,4-dinitrophenylthiocyanate

2. 2,4-dinitrothiocyanatobenzene

3. 2,4-dinitrothiocyanobenzene

4. Dntb

2.3.2 Depositor-Supplied Synonyms

1. 1594-56-5

2. Dntb

3. Grzybol

4. Nirit

5. Nirit Supra

6. 2,4-dinitro-1-thiocyanobenzene

7. Rhodandinitrobenzol

8. 2,4-dinitrothiocyanatobenzene

9. Trirodazeen

10. Gryzbol

11. Rodatox 60

12. 2,4-dinitrothiocyanobenzene

13. Tri-rodazene

14. Rdnb

15. Nbt (pesticide)

16. Dnrb

17. Thiocyanic Acid, 2,4-dinitrophenyl Ester

18. 2,4-dinitrophenylthiocyanate

19. 2,4-dinitrothiocyanatebenzene

20. 2,4-dinitro-rhodanbenzol

21. 2,4-dinitro-1-thiocyanatobenzene

22. (2,4-dinitrophenyl) Thiocyanate

23. Nsc 540

24. 2,4-dinitrofenylthiokyanat

25. 2317-w

26. Thiocyanic Acid,2,4-dinitrophenyl Ester

27. Chebi:53051

28. Nsc-540

29. I0559fk639

30. Caswell No. 392c

31. 2,4-dinitrophenylrhodanide

32. Ccris 3142

33. 2,4-dinitro-rhodanbenzol [german]

34. 2,4-dinitrofenylthiokyanat [czech]

35. Einecs 216-477-5

36. Thiocyanicacid,2,4-dinitrophenylester

37. Epa Pesticide Chemical Code 392400

38. Brn 1983292

39. Thiocyanic Acid 2,4-dinitrophenyl Ester

40. Ai3-18662

41. Unii-i0559fk639

42. Mfcd00047702

43. H-val-tyr-valcrystalline

44. Wln: Wnr Cnw Dscn

45. 2,4-dinitrophenylthiocynate

46. Dsstox_cid_21367

47. Dsstox_rid_79702

48. Dsstox_gsid_41367

49. Thiocyano-2,4-dinitrobenzene

50. Schembl466008

51. Nsc540

52. Chembl3182907

53. Dtxsid4041367

54. Act07658

55. Zinc1555594

56. Tox21_301463

57. Thiocyanic Acid,4-dinitrophenyl Ester

58. Akos003241772

59. Dinitrophenyl Thiocyanate, 2,4-

60. Ncgc00255647-01

61. Bs-43902

62. Cas-1594-56-5

63. Db-043427

64. Cs-0320868

65. Ft-0610214

66. T0199

67. Benzene, 2,4-dinitro-1-thiocyanato-

68. A18255

69. D92317

70. W-201444

71. Q26841305

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₃N₃O₄S
Molecular Weight	225.18 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	224.98442676 g/mol
Monoisotopic Mass	224.98442676 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	314
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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