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2D Structure
Also known as: 99-34-3, Dnba, Dinitrobenzoic acid, Benzoic acid, 3,5-dinitro-, 3-carboxy-1,5-dinitrobenzene, 3,5-dinitro-benzoic acid
Molecular Formula
C7H4N2O6
Molecular Weight
212.12  g/mol
InChI Key
VYWYYJYRVSBHJQ-UHFFFAOYSA-N
FDA UNII
4V3F9Q018P

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,5-dinitrobenzoic acid
2.1.2 InChI
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
2.1.3 InChI Key
VYWYYJYRVSBHJQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
2.2 Other Identifiers
2.2.1 UNII
4V3F9Q018P
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 3,5-dinitrobenzoate

2. 3,5-dinitrobenzoic Acid, Silver Salt

3. 4-carboxy-2,6-dinitrophenyl

2.3.2 Depositor-Supplied Synonyms

1. 99-34-3

2. Dnba

3. Dinitrobenzoic Acid

4. Benzoic Acid, 3,5-dinitro-

5. 3-carboxy-1,5-dinitrobenzene

6. 3,5-dinitro-benzoic Acid

7. 3,5-dnba

8. Chembl118713

9. Chebi:73914

10. 3,5-dinitrobenzenecarboxylic Acid

11. 4v3f9q018p

12. Nsc-8732

13. Mfcd00007253

14. 3,5-dinitrobenzoic Acid, 99%

15. Ccris 3129

16. 3,5-dinitrobenzoicacid

17. Nsc 8732

18. Einecs 202-751-1

19. Unii-4v3f9q018p

20. Ai3-01801

21. 3,5 Dinitrobenzoic Acid

22. Ec 202-751-1

23. Nciopen2_008996

24. Schembl132541

25. 3,5-dinitrobenzoesa Currencyure

26. Dtxsid7059195

27. Nsc8732

28. Str01728

29. Zinc1648205

30. Bbl019137

31. Bdbm50405315

32. Stk317801

33. Akos000118997

34. 3,5-dinitrobenzoic Acid [mi]

35. Ab00864

36. Ac-5972

37. Am20060766

38. D0824

39. Ft-0614716

40. A846008

41. Cs-006/03892031

42. Q223027

43. Benzoic Acid,3,5-dinitro Mfc7 H4 N2 O6

44. W-100040

45. Z56869296

46. F9995-1665

47. 3,5-dinitrobenzoic Acid, Suitable For Photographic Applications

48. 3,5-dinitrobenzoic Acid, Standard For Quantitative Nmr, Tracecert(r)

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 212.12 g/mol
Molecular Formula C7H4N2O6
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass212.00693585 g/mol
Monoisotopic Mass212.00693585 g/mol
Topological Polar Surface Area129 Ų
Heavy Atom Count15
Formal Charge0
Complexity271
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1