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CAS 1594-56-5
PharmaCompass
  • Chemistry
CAS 1594-56-5
Also known as: 2,4-dinitrophenyl thiocyanate, 1594-56-5, Dntb, Nirit, Trirodazeen, Gryzbol
Molecular Formula
C7H3N3O4S
Molecular Weight
225.178  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 Depositor-Supplied Synonyms

1. 2,4-dinitrophenyl Thiocyanate

2. 1594-56-5

3. Dntb

4. Nirit

5. Trirodazeen

6. Gryzbol

7. Grzybol

8. 2,4-dinitrothiocyanobenzene

9. Nirit Supra

10. Tri-rodazene

11. 2,4-dinitrothiocyanatobenzene

12. Rhodandinitrobenzol

13. Rodatox 60

14. Dnrb

15. Rdnb

16. 2,4-dinitrophenylthiocyanate

17. Nbt (pesticide)

18. 2,4-dinitrothiocyanatebenzene

19. 2,4-dinitro-rhodanbenzol

20. Thiocyanic Acid, 2,4-dinitrophenyl Ester

21. Caswell No. 392c

22. Nsc 540

23. 2,4-dinitrofenylthiokyanat

24. 2317-w

25. Ccris 3142

26. 2,4-dinitro-1-thiocyanatobenzene

27. 2,4-dinitro-rhodanbenzol [german]

28. 2,4-dinitrofenylthiokyanat [czech]

29. Einecs 216-477-5

30. Thiocyanicacid,2,4-dinitrophenylester

31. 2,4-dinitrophenylrhodanide

32. Epa Pesticide Chemical Code 392400

33. Brn 1983292

34. Ai3-18662

35. Chebi:53051

36. Xqdqrcrashazba-uhfffaoysa-n

37. Thiocyanic Acid 2,4-dinitrophenyl Ester

38. W-201444

39. Unii-i0559fk639

40. Rhodandinitrobenzene

41. Acmc-209djv

42. Wln: Wnr Cnw Dscn

43. 2,4-dinitrophenylthiocynate

44. Ac1l25nn

45. Dsstox_cid_21367

46. Dsstox_rid_79702

47. Dsstox_gsid_41367

48. Thiocyano-2,4-dinitrobenzene

49. C7nh33so4

50. Schembl466008

51. Nsc540

52. Chembl3182907

53. Dtxsid4041367

54. (2,4-dinitrophenyl) Thiocyanate

55. Ctk4d0087

56. Nsc-540

57. Molport-003-710-430

58. Act07658

59. Zinc1555594

60. 2 Pound Not4-dinitrothiocyanobenzene

61. Tox21_301463

62. 2 Pound Not4-dinitrophenylthioeyanate

63. 7888af

64. Anw-21833

65. Mfcd00047702

66. Thiocyanic Acid,4-dinitrophenyl Ester

67. Akos003241772

68. I0559fk639

69. Thiocyanic Acid,2,4-dinitrophenyl Ester

70. Ncgc00255647-01

71. Cc-07601

72. Cj-24426

73. Cas-1594-56-5

74. Db-043427

75. Kb-164854

76. Ls-152677

77. Tc-110578

78. Bg01527315

79. Ft-0610214

80. 18843p

81. A18255

82. C-12749

83. I14-44522

84. Unii-i5nfx9v886 Component Xqdqrcrashazba-uhfffaoysa-n

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 225.178 g/mol
Molecular Formula C7H3N3O4S
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass224.984 g/mol
Monoisotopic Mass224.984 g/mol
Topological Polar Surface Area141 A^2
Heavy Atom Count15
Formal Charge0
Complexity314
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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