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Overview of CAS 610-41-3

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4CH-016590
PharmaCompass
  • Chemistry
4CH-016590
Also known as: 610-41-3, Benzenamine, 3,4-dinitro-, St50826866, Ae-848/34529004, 3,4-dinitrobenzenamine, 3,4-dinitrophenylamine
Molecular Formula
C6H5N3O4
Molecular Weight
183.123  g/mol
InChI Key
IPZPZSUDOPUDPM-UHFFFAOYSA-N

1 2D Structure

4CH-016590

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,4-dinitroaniline
2.1.2 InChI
InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2
2.1.3 InChI Key
IPZPZSUDOPUDPM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1N)[N+](=O)[O-])[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 610-41-3

2. Benzenamine, 3,4-dinitro-

3. St50826866

4. Ae-848/34529004

5. 3,4-dinitrobenzenamine

6. 3,4-dinitrophenylamine

7. Pubchem23865

8. Ac1l38fw

9. Schembl1254184

10. Ctk2f8818

11. Ks-00002alr

12. Dtxsid40209858

13. Ipzpzsudopudpm-uhfffaoysa-n

14. Molport-001-770-183

15. Zinc5161708

16. Zx-at003643

17. 9134ab

18. Anw-73779

19. Km0461

20. Mfcd00456811

21. Akos015916305

22. Akos016007696

23. As05373

24. Cm11449

25. Fch1119432

26. Mcule-2133394978

27. Ps-6135

28. Vz25622

29. Aj-53401

30. Ak109016

31. Cc-13308

32. Kb-28414

33. Sc-25156

34. Ax8082172

35. Db-053778

36. St2410275

37. Tc-162524

38. 4ch-016590

39. Ft-0632543

40. A22410

41. C-07082

42. I14-49557

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 183.123 g/mol
Molecular Formula C6H5N3O4
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass183.028 g/mol
Monoisotopic Mass183.028 g/mol
Topological Polar Surface Area118 A^2
Heavy Atom Count13
Formal Charge0
Complexity221
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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