3-NITRO-4-METHYL BENZOIC ACID

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Also known as: 96-98-0, 3-nitro-p-toluic acid, 3-nitro-4-methylbenzoic acid, Benzoic acid, 4-methyl-3-nitro-, 3-nitro-para-toluic acid, P-toluic acid, 3-nitro-

Molecular Formula

C₈H₇NO₄

Molecular Weight

181.15 g/mol

InChI Key

BBEWSMNRCUXQRF-UHFFFAOYSA-N

FDA UNII

4SVO2C6KJ2

1 2D Structure

CAS 96-98-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methyl-3-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

BBEWSMNRCUXQRF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

4SVO2C6KJ2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-methyl-3-nitro-benzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 96-98-0

2. 3-nitro-p-toluic Acid

3. 3-nitro-4-methylbenzoic Acid

4. Benzoic Acid, 4-methyl-3-nitro-

5. 3-nitro-para-toluic Acid

6. P-toluic Acid, 3-nitro-

7. M-nitro-p-toluic Acid

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

9. 3-nitro-4-methyl Benzoic Acid

10. 4svo2c6kj2

11. Nsc-50659

12. 4-methyl-3-nitrobenzoicacid

13. Einecs 202-549-3

14. Mfcd00007174

15. Nsc 50659

16. Nsc50659

17. 4-methyl-3-nitro Benzoic Acid

18. Dsstox_cid_5642

19. Unii-4svo2c6kj2

20. Ec 202-549-3

21. Dsstox_rid_77867

22. Dsstox_gsid_25642

23. Oprea1_315455

24. Mls002152889

25. Schembl177231

26. 3-nitro-4- Methylbenzoic Aicd

27. Chembl1488599

28. Dtxsid6025642

29. Bbewsmnrcuxqrf-uhfffaoysa-

30. Hms3039p06

31. Zinc120501

32. Act07533

33. Bcp24478

34. Tox21_201069

35. Stk358776

36. 4-methyl-3-nitrobenzoic Acid, 99%

37. Akos000120551

38. Akos023769640

39. Ac-3037

40. Cas-96-98-0

41. Methyl-3-nitrobenzoic Acid, 4-

42. Ncgc00091412-01

43. Ncgc00091412-02

44. Ncgc00258622-01

45. As-11011

46. Smr001224501

47. Db-003966

48. Am20060762

49. Cs-0039942

50. Ft-0619037

51. M0950

52. M-4217

53. Ae-562/40723402

54. F3095-3211

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₄
Molecular Weight	181.15 g/mol
XLogP3	1.9
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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