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CAS 1975-51-5
PharmaCompass
  • Chemistry
CAS 1975-51-5
Also known as: 2-methyl-4-nitrobenzoic acid, 1975-51-5, 2-methyl-4-nitro-benzoic acid, 2-methyl-4-nitrobenzoicacid, 4-nitro-2-methylbenzoic acid, Benzoic acid, 2-methyl-4-nitro-
Molecular Formula
C8H7NO4
Molecular Weight
181.147  g/mol
InChI Key
XXXOBNJIIZQSPT-UHFFFAOYSA-N

1 2D Structure

CAS 1975-51-5

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
2.1.2 InChI Key
XXXOBNJIIZQSPT-UHFFFAOYSA-N
2.1.3 Canonical SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 2-methyl-4-nitrobenzoic Acid

2. 1975-51-5

3. 2-methyl-4-nitro-benzoic Acid

4. 2-methyl-4-nitrobenzoicacid

5. 4-nitro-2-methylbenzoic Acid

6. Benzoic Acid, 2-methyl-4-nitro-

7. Sbb052648

8. Mfcd00210697

9. Einecs 217-828-5

10. Nsc227948

11. Pubchem8363

12. Acmc-1bsab

13. Ac1l2mny

14. Ac1q5tyl

15. 2-carboxy-5-nitrotoluene

16. Ac1q2ej8

17. 2-methyl4-nitrobenzoic Acid

18. Schembl33664

19. 2-methyl-4-nitrobenzic Acid

20. Ksc494o7r

21. 4-carboxy-3-methylnitrobenzene

22. 4-nitro-2-methyl-benzoic Acid

23. Ctk3j4778

24. Ks-00000cfr

25. Dtxsid90173434

26. Molport-001-616-023

27. Xxxobnjiizqspt-uhfffaoysa-n

28. Act01040

29. Zinc1757885

30. Anw-23759

31. Cl8053

32. Fc1084

33. Stk450324

34. 2-methyl-4-nitrobenzoic Acid, 97%

35. Akos003374875

36. Ac-3270

37. An-1094

38. Cs-w017164

39. Ls10210

40. Mcule-7892247166

41. Nsc-227948

42. Ps-5539

43. Rp03229

44. Rtc-062271

45. Tra0062468

46. Vz24939

47. Aj-31515

48. Ak-31675

49. Br-31675

50. Kb-25382

51. Sc-23170

52. Sy004716

53. Ab0009685

54. Db-024347

55. St2410128

56. Tc-062271

57. 4ch-013930

58. Am20060333

59. Ft-0081480

60. Ft-0647571

61. St50856967

62. En300-56060

63. A-3261

64. 975m515

65. Ae-562/43336073

66. I01-3367

67. W-201730

68. Z1259040960

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 181.147 g/mol
Molecular Formula C8H7NO4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass181.038 g/mol
Monoisotopic Mass181.038 g/mol
Topological Polar Surface Area83.1 A^2
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
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