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Overview of CAS 825-41-2

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4CH-013505
PharmaCompass
  • Chemistry
4CH-013505
Also known as: 825-41-2, Benzenamine, 3-chloro-4-nitro-, Aniline, 3-chloro-4-nitro-, Ldsiopgmllpssr-uhfffaoysa-n, 3-chlor-4-nitroanilin, 3-chloro-4-nitrobenzenamine
Molecular Formula
C6H5ClN2O2
Molecular Weight
172.568  g/mol
InChI Key
LDSIOPGMLLPSSR-UHFFFAOYSA-N

1 2D Structure

4CH-013505

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-chloro-4-nitroaniline
2.1.2 InChI
InChI=1S/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
2.1.3 InChI Key
LDSIOPGMLLPSSR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1N)Cl)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 825-41-2

2. Benzenamine, 3-chloro-4-nitro-

3. Aniline, 3-chloro-4-nitro-

4. Ldsiopgmllpssr-uhfffaoysa-n

5. 3-chlor-4-nitroanilin

6. 3-chloro-4-nitrobenzenamine

7. Nsc39966

8. Zlchem 908

9. Pubchem9594

10. Acmc-209ppd

11. Ac1q5ass

12. Ac1l2d4t

13. Ac1q51ls

14. 2-chloro-4-aminonitrobenzene

15. 4-amino-2-chloronitrobenzene

16. 3-chloro-4-nitro-phenylamine

17. Ksc912g7d

18. Schembl358948

19. Benzenamine,3-chloro-4-nitro-

20. Ctk8b2371

21. Dtxsid40231795

22. Zld0370

23. Molport-000-165-616

24. Wt162

25. Act05853

26. Ebd16513

27. Ks-000011en

28. Zinc4578814

29. Anw-37583

30. Mfcd00085922

31. Nsc-39966

32. 825-41-2 3-chloro-4-nitroaniline

33. Akos005257732

34. Gs-3810

35. Mcule-5290418366

36. Vz26654

37. Aj-51712

38. Ak-61331

39. Cj-12160

40. Kb-31037

41. Sc-06873

42. St2417637

43. Tl8005455

44. Tr-032540

45. 4ch-013505

46. Ft-0607340

47. Ft-0632997

48. W8626

49. En300-67093

50. B-8293

51. Ae-562/43459376

52. I01-7858

53. Z1263529656

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 172.568 g/mol
Molecular Formula C6H5ClN2O2
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass172.004 g/mol
Monoisotopic Mass172.004 g/mol
Topological Polar Surface Area71.8 A^2
Heavy Atom Count11
Formal Charge0
Complexity159
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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