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Also known as: 1975-50-4, 3-nitro-o-toluic acid, Benzoic acid, 2-methyl-3-nitro-, Mfcd00007160, 3-nitro-2-methylbenzoic acid, 3-nitro-2-methyl benzoic acid
Molecular Formula
C8H7NO4
Molecular Weight
181.15  g/mol
InChI Key
YPQAFWHSMWWPLX-UHFFFAOYSA-N
FDA UNII
0SI17D349B

CAS 1975-50-4
1 2D Structure

CAS 1975-50-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-methyl-3-nitrobenzoic acid
2.1.2 InChI
InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
2.1.3 InChI Key
YPQAFWHSMWWPLX-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
0SI17D349B
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1975-50-4

2. 3-nitro-o-toluic Acid

3. Benzoic Acid, 2-methyl-3-nitro-

4. Mfcd00007160

5. 3-nitro-2-methylbenzoic Acid

6. 3-nitro-2-methyl Benzoic Acid

7. 0si17d349b

8. 2-methyl-3-nitrobenzoicacid

9. Einecs 217-826-4

10. Unii-0si17d349b

11. 2-methyl-3-nitro-benzoic Acid

12. Ncgc00091604-01

13. Dsstox_cid_5637

14. Methyl 3-nitrobenzoic Acid

15. Dsstox_rid_77863

16. 3-nitro-2-methybenzoic Acid

17. Dsstox_gsid_25637

18. Oprea1_641068

19. Schembl33663

20. Mls002454366

21. 2-methyl-3-nitro Benzoic Acid

22. Chembl1487536

23. Dtxsid7025637

24. Hms3039b15

25. Act12278

26. Bcp24500

27. Zinc2567944

28. Tox21_201228

29. 5h-octafluoropentanoylfluoride

30. Bbl019291

31. Stl199615

32. 2-methyl-3-nitrobenzoic Acid, 99%

33. Akos000120247

34. Akos025395639

35. Ac-2645

36. Am84672

37. Ps-6005

38. Methyl-3-nitrobenzoic Acid, 2-

39. Ncgc00091604-02

40. Ncgc00258780-01

41. Smr001371990

42. Sy002381

43. Cas-1975-50-4

44. Db-021334

45. Cs-0030570

46. Ft-0612948

47. M0892

48. M-4208

49. J-509956

50. Q27237202

51. F2191-0034

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 181.15 g/mol
Molecular Formula C8H7NO4
XLogP31.6
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

BUILDING BLOCK

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