CAS 1975-52-6

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Also known as: 1975-52-6, 5-nitro-o-toluic acid, Benzoic acid, 2-methyl-5-nitro-, 5-nitro-2-methylbenzoic acid, Mfcd00007371, O-toluic acid, 5-nitro-, dimer

Molecular Formula

C₈H₇NO₄

Molecular Weight

181.15 g/mol

InChI Key

DJRFJAVPROZZFL-UHFFFAOYSA-N

1 2D Structure

CAS 1975-52-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-5-nitrobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

DJRFJAVPROZZFL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1975-52-6

2. 5-nitro-o-toluic Acid

3. Benzoic Acid, 2-methyl-5-nitro-

4. 5-nitro-2-methylbenzoic Acid

5. Mfcd00007371

6. O-toluic Acid, 5-nitro-, Dimer

7. 133232-68-5

8. 2-methyl-5-nitro-benzoic Acid

9. Einecs 217-829-0

10. 2-methyl-5-nitro Benzoic Acid

11. 2methyl-5-nitrobenzoic Acid

12. 3-nitro-6-methylbenzoic Acid

13. Schembl501960

14. 2- Methyl-5-nitrobenzoic Acid

15. 2-methyl -5-nitrobenzoic Acid

16. 5-nitro-2-methyl-benzoic Acid

17. Chembl2179896

18. Dtxsid2025638

19. Zinc156996

20. Act12066

21. Albb-015009

22. Bcp24495

23. Cs-d1385

24. 2-methyl-5-nitrobenzoic Acid, 97%

25. Akos005175113

26. Ac-3999

27. Ds-0843

28. Ps-5954

29. Bp-12489

30. Sy005149

31. Db-023797

32. Am20060335

33. Ft-0620717

34. M1716

35. En300-22001

36. 975m526

37. Aa-504/06582027

38. W-206451

39. F1091-0004

40. Z1245664868

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₄
Molecular Weight	181.15 g/mol
XLogP3	2.1
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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