CAS 1588-83-6

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Also known as: 1588-83-6, Benzoic acid, 4-amino-3-nitro-, 4-carboxy-2-nitroaniline, 3-nitro-4-aminobenzoic acid, 3-nitro-4-aminobenozic acid, 4-amino-3-nitrobenzoicacid

Molecular Formula

C₇H₆N₂O₄

Molecular Weight

182.13 g/mol

InChI Key

ZZNAYFWAXZJITH-UHFFFAOYSA-N

1 2D Structure

CAS 1588-83-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-3-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)

2.1.3 InChI Key

ZZNAYFWAXZJITH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1588-83-6

2. Benzoic Acid, 4-amino-3-nitro-

3. 4-carboxy-2-nitroaniline

4. 3-nitro-4-aminobenzoic Acid

5. 3-nitro-4-aminobenozic Acid

6. 4-amino-3-nitrobenzoicacid

7. Mfcd00017009

8. 4-amino-3-nitro-benzoic Acid

9. Nsc20673

10. Einecs 216-453-4

11. Nsc 20673

12. 2-nitro-4-carboxyaniline

13. Unii-4wn3lt7bg2

14. 4-amino3-nitrobenzoic Acid

15. 3-nitro-4-aminobenzoesaure

16. 4wn3lt7bg2

17. Mls000773514

18. Schembl441296

19. 3-nitro-4-amino-benzoic Acid

20. Schembl7601589

21. Chembl1558258

22. Dtxsid7061805

23. Hms2731f04

24. Act08055

25. Zinc4087631

26. 4-amino-3-nitrobenzoic Acid, 97%

27. Ac-063

28. Ac8102

29. Nsc-20673

30. Stk661382

31. Akos001073540

32. Akos015965522

33. As-8188

34. Cs-w008978

35. Ncgc00246056-01

36. Smr000364241

37. Sy003386

38. Db-050545

39. Am20030069

40. Bb 0256490

41. Ft-0617502

42. En300-03925

43. A20156

44. 588a836

45. W-107990

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₆N₂O₄
Molecular Weight	182.13 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	182.03275668 g/mol
Monoisotopic Mass	182.03275668 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	225
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

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