CAS-95-83-0

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Also known as: 95-83-0, 4-chlorobenzene-1,2-diamine, 4-chloro-1,2-diaminobenzene, 4-chloro-1,2-phenylenediamine, 1,2-diamino-4-chlorobenzene, 1,2-benzenediamine, 4-chloro-

Molecular Formula

C₆H₇ClN₂

Molecular Weight

142.58 g/mol

InChI Key

BXIXXXYDDJVHDL-UHFFFAOYSA-N

FDA UNII

8E72QRZ33H

4-Chloro-ortho-phenylenediamine is a synthetic, beige to grey-brown crystalline powder that is slightly soluble in water, soluble in benzene and petroleum ether, and very soluble in ethanol and diethyl ether. It is used as an oxidative base, a chemical intermediate to produce 5-chlorobenzotriazole (an isomer which is a photographic chemical), a curing agent for epoxy resins and a reagent in gas chromatography. The primary routes of potential human exposure to 4-chloro-o-phenylenediamine are ingestion, inhalation, and dermal contact during its production. It is reasonably anticipated to be a human carcinogen. (NCI05)

1 2D Structure

CAS 95-83-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chlorobenzene-1,2-diamine

2.1.2 InChI

InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2

2.1.3 InChI Key

BXIXXXYDDJVHDL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1Cl)N)N

2.2 Other Identifiers

2.2.1 UNII

8E72QRZ33H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-chloro-1,2-diaminobenzene

2. 4-chloro-1,2-diaminobenzene Sulfate (1:1)

2.3.2 Depositor-Supplied Synonyms

1. 95-83-0

2. 4-chlorobenzene-1,2-diamine

3. 4-chloro-1,2-diaminobenzene

4. 4-chloro-1,2-phenylenediamine

5. 1,2-diamino-4-chlorobenzene

6. 1,2-benzenediamine, 4-chloro-

7. Ursol Olive 6g

8. 3,4-diaminochlorobenzene

9. 4-chloro-1,2-benzenediamine

10. 2-amino-4-chloroaniline

11. P-chloro-o-phenylenediamine

12. O-phenylenediamine, 4-chloro-

13. 3,4-diamino-1-chlorobenzene

14. 4-cl-o-pd

15. Nci-c03292

16. 4-chloro-ortho-phenylenediamine

17. Nsc 6157

18. C.i. 76015

19. Ci 76015

20. 4-chloro-2-aminoaniline

21. Mfcd00011691

22. 8e72qrz33h

23. Chebi:82301

24. 4-chloro-o-phenylenediamine, 97%

25. Nsc-6157

26. Ncgc00091663-03

27. Dsstox_cid_283

28. Dsstox_rid_75486

29. Dsstox_gsid_20283

30. Cas-95-83-0

31. Ccris 144

32. Hsdb 5087

33. Einecs 202-456-8

34. Brn 0508472

35. Unii-8e72qrz33h

36. 1-chloro-3,4-diaminobenzene

37. 4-chlorophenylenediamine

38. 5-chloro-2-aminoaniline

39. 4-chloro-phenylenediamine

40. Wln: Zr Bz Dg

41. 3,4-diamino-chlorobenzene

42. 4-chloro-o-phenylendiamine

43. 4-13-00-00068 (beilstein Handbook Reference)

44. Schembl216307

45. 4-chloro-benzene-1,2-diamine

46. 5-chloro-1,2-phenylenediamine

47. Chembl552741

48. 2-amino-5-chloroaniline

49. Dtxsid5020283

50. 4-chloro-1,2-phenylene-diamine

51. Nsc6157

52. Zinc388066

53. 2-amino-4-chlorobenzenamine

54. Act07478

55. Tox21_202984

56. Tox21_400037

57. 4-chloro-o-phenylene Diamine

58. Bbl027789

59. Stl382156

60. Akos000120363

61. 3-chloro-1,6-phenylenediamine

62. Ac-9691

63. Cs-w007387

64. Ps-4477

65. Ncgc00091663-01

66. Ncgc00091663-02

67. Ncgc00091663-04

68. Ncgc00091663-05

69. Ncgc00260529-01

70. Sy003447

71. Db-027093

72. 4-chloro-1,2-benzenediamine [hsdb]

73. Am20060760

74. Ft-0617973

75. Ft-0618045

76. 4-chloro-ortho-phenylenediamine [iarc]

77. A20508

78. C19207

79. W-100154

80. Q27155865

81. C-(2-trifluoromethyl-pyridin-4-yl)-methylamine

82. F0001-2281

83. Z1245635729

84. 1,2-benzenediamine,-chloro-;1,2-diamino-4-chlorobenzene;2-amino-4-chloroaniline;4-chloro-o-phenylenediamine

85. 4jj

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₇ClN₂
Molecular Weight	142.58 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	142.0297759 g/mol
Monoisotopic Mass	142.0297759 g/mol
Topological Polar Surface Area	52 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	97.1
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