104-03-0

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Also known as: 104-03-0, P-nitrophenylacetic acid, 2-(4-nitrophenyl)acetic acid, (4-nitrophenyl)acetic acid, 4-nitrobenzeneacetic acid, Benzeneacetic acid, 4-nitro-

Molecular Formula

C₈H₇NO₄

Molecular Weight

181.15 g/mol

InChI Key

YBADLXQNJCMBKR-UHFFFAOYSA-N

FDA UNII

KLB4P626RE

1 2D Structure

104-03-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-nitrophenyl)acetic acid

2.1.2 InChI

InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)

2.1.3 InChI Key

YBADLXQNJCMBKR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CC(=O)O)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

KLB4P626RE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(4-nitrophenoxy)acetic Acid

2. 4-nitrobenzeneacetic Acid

2.3.2 Depositor-Supplied Synonyms

1. 104-03-0

2. P-nitrophenylacetic Acid

3. 2-(4-nitrophenyl)acetic Acid

4. (4-nitrophenyl)acetic Acid

5. 4-nitrobenzeneacetic Acid

6. Benzeneacetic Acid, 4-nitro-

7. 2-(p-nitrophenyl)acetic Acid

8. Acetic Acid, (p-nitrophenyl)-

9. Mfcd00007383

10. 4-nitrophenylaetic Acid

11. Klb4p626re

12. (4-nitro-phenyl)-acetic Acid

13. Nsc-5398

14. 4-nitrophenylaceticacid

15. (p-nitrophenyl)acetic Acid

16. 1ajn

17. Ccris 2338

18. Nsc 5398

19. 4-nitrobenzencacetic Acid

20. Einecs 203-168-5

21. Unii-klb4p626re

22. 4-nitro-benzeneacetic Acid,

23. Ai3-15093

24. P-nitrophenyl Acetic Acid

25. 4-nitrophenylacetate Acid

26. 4-nitrophenyl Acetic Acid

27. (p-nitrophenyl) Acetic Acid

28. (4-nitrophenyl)-acetic Acid

29. Oprea1_127303

30. Schembl76204

31. Dtxsid6059289

32. Schembl13941612

33. Chebi:40443

34. Nsc5398

35. Bdbm237235

36. Hms3604g17

37. Cs-d1370

38. Str00634

39. P-nitro-.alpha.-toluic Acid

40. Bbl012452

41. Ccg-41548

42. Stk054869

43. 4-nitrophenylacetic Acid [mi]

44. Akos000104752

45. Akos040744590

46. Ac-2513

47. Db07331

48. S12333

49. Sy001731

50. Am20060474

51. Bb 0244245

52. Ft-0619270

53. N0227

54. En300-20166

55. 4-nitrophenylacetic Acid, Reagentplus(r), 99%

56. Ae-641/02392058

57. Sr-01000631614-1

58. W-108829

59. Q27096559

60. 4-nitrophenylacetic Acid, Vetec(tm) Reagent Grade, 98%

61. F2191-0048

62. Z104477118

63. Inchi=1/c8h7no4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4h,5h2,(h,10,11

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₄
Molecular Weight	181.15 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.1
Heavy Atom Count	13
Formal Charge	0
Complexity	203
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