3-Nitrophthalic acid

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Also known as: 603-11-2, Phthalic acid, 3-nitro-, 3-nitro-phthalic acid, 3-nitrobenzene-1,2-dicarboxylic acid, 1,2-benzenedicarboxylic acid, 3-nitro-, Mfcd00007138

Molecular Formula

C₈H₅NO₆

Molecular Weight

211.13 g/mol

InChI Key

KFIRODWJCYBBHY-UHFFFAOYSA-N

FDA UNII

MC7W4GB97C

1 2D Structure

CAS 603-11-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-nitrophthalic acid

2.1.2 InChI

InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)

2.1.3 InChI Key

KFIRODWJCYBBHY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

MC7W4GB97C

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 603-11-2

2. Phthalic Acid, 3-nitro-

3. 3-nitro-phthalic Acid

4. 3-nitrobenzene-1,2-dicarboxylic Acid

5. 1,2-benzenedicarboxylic Acid, 3-nitro-

6. Mfcd00007138

7. M-nitrophthalic Acid

8. 3-nitro Phthalic Acid

9. Nsc 3120

10. Mc7w4gb97c

11. Nsc-3120

12. 3-nitrophthalicacid

13. Nitrophthalic Acid

14. Nsc3120

15. 3-nitrophtalic Acid

16. Einecs 210-030-8

17. 3-nitrophthaiic Acid

18. 3-nitro-1,2-benzenedicarboxylic Acid

19. 3- Nitrophthalic Acid

20. Ai3-02074

21. Unii-mc7w4gb97c

22. 3-nitrophthalic Acid, 95%

23. 3-nitrophthalic Acid, 99%

24. Schembl304456

25. Dtxsid9060528

26. Zinc149795

27. Amy18015

28. Bcp10869

29. Str03241

30. 2-carboxy-6-nitrobenzoic Acid Anion

31. Stk397359

32. Akos000119672

33. Ac-10908

34. Bb 0221131

35. Cs-0008519

36. Ft-0616262

37. N0243

38. Af-936/31262028

39. Q1490162

40. W-105264

41. F3098-8760

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅NO₆
Molecular Weight	211.13 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	211.01168688 g/mol
Monoisotopic Mass	211.01168688 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	296
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