CAS-13506-76-8

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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

CAS 13506-76-8

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 Formula	C₈H₇NO₄
Molecular Weight	181.15 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	181.03750770 g/mol
Monoisotopic Mass	181.03750770 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	223
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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