Octanex Labs | CAS-1975-50-4 | Related Intermediates | Manufacturers & Suppliers

CAS-1975-50-4

Chemistry, 3 End Use API, 22 Related Intermediates

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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

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 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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827026-45-9

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