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Overview of CAS 3970-35-2

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4CH-014050
PharmaCompass
  • Chemistry
4CH-014050
Also known as: 3970-35-2, 2-chloro-3-nitro-benzoic acid, 2-chloro-3-nitrobenzoicacid, Benzoic acid, 2-chloro-3-nitro-, 2-chloro-3-carboxynitrobenzene, Jrqdvriqjjpheq-uhfffaoysa-n
Molecular Formula
C7H4ClNO4
Molecular Weight
201.562  g/mol
InChI Key
JRQDVRIQJJPHEQ-UHFFFAOYSA-N

1 2D Structure

4CH-014050

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
2.1.2 InChI Key
JRQDVRIQJJPHEQ-UHFFFAOYSA-N
2.1.3 Canonical SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 3970-35-2

2. 2-chloro-3-nitro-benzoic Acid

3. 2-chloro-3-nitrobenzoicacid

4. Benzoic Acid, 2-chloro-3-nitro-

5. 2-chloro-3-carboxynitrobenzene

6. Jrqdvriqjjpheq-uhfffaoysa-n

7. Mfcd00007069

8. Sbb063728

9. Nsc92742

10. Nitrochlorbenzoesaure

11. Einecs 223-590-3

12. Nsc 92742

13. Pubchem2100

14. Acmc-1ctvl

15. Ac1l2f1n

16. 2-chloro-3-nitrobenzic Acid

17. 2-chloro-3-nitrobezoic Acid

18. Ksc225m1p

19. 2-chloro-3-nitro Benzoicacid

20. 3-nitro-2-chlorobenzoic Acid

21. Schembl309038

22. Schembl8263377

23. Jsp006890

24. 2-chloro-3-carboxy-nitrobenzene

25. Benzoicacid, 2-chloro-3-nitro-

26. Ctk1c5617

27. Ks-00000ccl

28. Dtxsid30192785

29. Molport-002-461-849

30. Zinc156414

31. Act00339

32. Ebd33838

33. Anw-29146

34. Cl8035

35. Fc1077

36. Nsc-92742

37. 2-chloro-3-nitrobenzoic Acid, 99%

38. Akos007930613

39. Ac-2797

40. Acn-051055

41. As06268

42. Cs-w009146

43. Gs-3205

44. Mcule-1269489949

45. Rp04323

46. Rtr-015854

47. Tra0071038

48. Ac-25995

49. Aj-13798

50. Ak-25912

51. An-13606

52. Br-25912

53. Kb-22188

54. Sc-04182

55. Sy002946

56. Ab0012201

57. Db-031381

58. St2409798

59. Tr-015854

60. 4ch-014050

61. A6628

62. Am20050231

63. Bg01513815

64. Ft-0081476

65. Ft-0611733

66. St50827032

67. M-2224

68. 20648-ep2272516a2

69. 20648-ep2308812a2

70. 20648-ep2314585a1

71. 970c352

72. I01-2749

73. W-106409

74. Inchi=1/c7h4clno4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3h,(h,10,11

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 201.562 g/mol
Molecular Formula C7H4ClNO4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass200.983 g/mol
Monoisotopic Mass200.983 g/mol
Topological Polar Surface Area83.1 A^2
Heavy Atom Count13
Formal Charge0
Complexity227
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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