CAS 1975-51-5

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Also known as: 1975-51-5, 4-nitro-o-toluic acid, 4-nitro-2-methylbenzoic acid, 2-methyl-4-nitro-benzoic acid, Benzoic acid, 2-methyl-4-nitro-, 2-methyl-4-nitrobenzoicacid

Molecular Formula

C₈H₇NO₄

Molecular Weight

181.15 g/mol

InChI Key

XXXOBNJIIZQSPT-UHFFFAOYSA-N

FDA UNII

N5G57JE9C2

1 2D Structure

CAS 1975-51-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-4-nitrobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

XXXOBNJIIZQSPT-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

N5G57JE9C2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1975-51-5

2. 4-nitro-o-toluic Acid

3. 4-nitro-2-methylbenzoic Acid

4. 2-methyl-4-nitro-benzoic Acid

5. Benzoic Acid, 2-methyl-4-nitro-

6. 2-methyl-4-nitrobenzoicacid

7. N5g57je9c2

8. Mfcd00210697

9. Nsc-227948

10. Einecs 217-828-5

11. Nsc227948

12. 2-methyl4-nitrobenzoic Acid

13. Unii-n5g57je9c2

14. Schembl33664

15. 2-methyl-4-nitrobenzic Acid

16. 4-nitro-2-methyl-benzoic Acid

17. Dtxsid90173434

18. 2-methyl-4-nitrobenzoic Acid (en)

19. Act01040

20. Bcp24523

21. Zinc1757885

22. Cl8053

23. Stk450324

24. 2-methyl-4-nitrobenzoic Acid, 97%

25. Akos003374875

26. Ac-3270

27. Cs-w017164

28. Nsc 227948

29. Ps-5539

30. Sy004716

31. Db-024347

32. Am20060333

33. Ft-0647571

34. En300-56060

35. 975m515

36. Ae-562/43336073

37. W-201730

38. Z1259040960

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₄
Molecular Weight	181.15 g/mol
XLogP3	1.6
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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