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Overview of CAS 89-41-8

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4Methoxy-3-nitrobenzoic acid
PharmaCompass
  • Chemistry
4Methoxy-3-nitrobenzoic acid
Also known as: 89-41-8, 3-nitro-4-methoxybenzoic acid, 3-nitro-p-anisic acid, Benzoic acid, 4-methoxy-3-nitro-, Unii-dd71o31olz, P-anisic acid, 3-nitro-
Molecular Formula
C8H7NO5
Molecular Weight
197.146  g/mol
InChI Key
ANXBDAFDZSXOPQ-UHFFFAOYSA-N
FDA UNII
DD71O31OLZ

1 2D Structure

4Methoxy-3-nitrobenzoic acid

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
2.1.2 InChI Key
ANXBDAFDZSXOPQ-UHFFFAOYSA-N
2.1.3 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
DD71O31OLZ
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 89-41-8

2. 3-nitro-4-methoxybenzoic Acid

3. 3-nitro-p-anisic Acid

4. Benzoic Acid, 4-methoxy-3-nitro-

5. Unii-dd71o31olz

6. P-anisic Acid, 3-nitro-

7. Dd71o31olz

8. 4-methoxy-3-nitro Benzoic Acid

9. 4-methoxy-3-nitro-benzoic Acid

10. Anxbdafdzsxopq-uhfffaoysa-n

11. Ak-968/40879417

12. 4-methoxy-3-nitrobenzoicacid

13. Nsc29085

14. Einecs 201-906-0

15. Nsc 29085

16. Pubchem21942

17. Ac1q1ypm

18. Ec 201-906-0

19. Ac1l25tn

20. Ac1q4c2j

21. Oprea1_370577

22. 4methoxy-3-nitrobenzoic Acid

23. Schembl176357

24. 3-nitro4-methoxy Benzoic Acid

25. Acmc-209r18

26. 3-nitro-4-methoxy Benzoic Acid

27. Dtxsid0058988

28. Anxbdafdzsxopq-uhfffaoysa-

29. Ctk5g3088

30. Benzoic Acid,4-methoxy-3-nitro-

31. Molport-000-998-393

32. Zinc154837

33. P-anisic Acid, 3-nitro- (8ci)

34. Ks-00000jr0

35. Anw-39306

36. Bbl008034

37. Mfcd00007256

38. Nsc-29085

39. Sbb028523

40. Stk299392

41. 4-methoxy-3-nitrobenzoic Acid, 98%

42. Akos000113165

43. Mcule-6052977452

44. Tra0039731

45. Vz35499

46. Aj-13397

47. Ak-36772

48. An-42465

49. As-12855

50. Br-36772

51. Sc-18121

52. Db-001299

53. Kb-183793

54. Tl8006999

55. Tr-028085

56. Am20060935

57. Ft-0618894

58. M1092

59. St24023592

60. St45027973

61. St50406416

62. A10710

63. M-6324

64. I14-4957

65. W-100374

66. Inchi=1/c8h7no5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4h,1h3,(h,10,11)

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 197.146 g/mol
Molecular Formula C8H7NO5
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass197.032 g/mol
Monoisotopic Mass197.032 g/mol
Topological Polar Surface Area92.4 A^2
Heavy Atom Count14
Formal Charge0
Complexity236
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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