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2D Structure
Also known as: 13506-76-8, 6-nitro-o-toluic acid, 6-methyl-2-nitrobenzoic acid, Benzoic acid, 2-methyl-6-nitro-, 2-methyl-6-nitro-benzoic acid, O-toluic acid, 6-nitro-
Molecular Formula
C8H7NO4
Molecular Weight
181.15  g/mol
InChI Key
CCXSGQZMYLXTOI-UHFFFAOYSA-N
FDA UNII
JM85Y56DX1

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-methyl-6-nitrobenzoic acid
2.1.2 InChI
InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
2.1.3 InChI Key
CCXSGQZMYLXTOI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
2.2 Other Identifiers
2.2.1 UNII
JM85Y56DX1
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 13506-76-8

2. 6-nitro-o-toluic Acid

3. 6-methyl-2-nitrobenzoic Acid

4. Benzoic Acid, 2-methyl-6-nitro-

5. 2-methyl-6-nitro-benzoic Acid

6. O-toluic Acid, 6-nitro-

7. Mls002152875

8. Jm85y56dx1

9. Mfcd00007267

10. Smr001224490

11. 2-methyl-6-nitrobenzoicacid

12. Einecs 236-833-3

13. Unii-jm85y56dx1

14. Nitrotoluylsaure

15. Ncgc00091581-01

16. Nitro-ortho-toluic Acid

17. Dsstox_cid_5639

18. 2-methyl-nitrobenzoic Acid

19. Dsstox_rid_77864

20. Dsstox_gsid_25639

21. Schembl33666

22. Cid_16097

23. 2-nitro-6-methylbenzoic Acid

24. 2-methyl-6-nitrobenzonic Acid

25. Chembl1300395

26. Dtxsid7025639

27. Bdbm74245

28. Hms3039a14

29. Zinc157093

30. Act05409

31. Tox21_200201

32. Bbl103670

33. Cl8056

34. Stl557480

35. 2-methyl-6-nitrobenzoic Acid, 97%

36. Akos001309987

37. Ac-3082

38. Cs-w007508

39. Gs-4418

40. Methyl-6-nitrobenzoic Acid, 2-

41. Ncgc00091581-02

42. Ncgc00257755-01

43. Sy003788

44. Cas-13506-76-8

45. Db-011077

46. A2886

47. Am20060849

48. Ft-0612995

49. En300-24070

50. J-510027

51. Q27281578

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 181.15 g/mol
Molecular Formula C8H7NO4
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass181.03750770 g/mol
Monoisotopic Mass181.03750770 g/mol
Topological Polar Surface Area83.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity223
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1