CAS 99-34-3

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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

CAS 99-34-3

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 Formula	C₇H₄N₂O₆
Molecular Weight	212.12 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	212.00693585 g/mol
Monoisotopic Mass	212.00693585 g/mol
Topological Polar Surface Area	129 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	271
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