(2-Carboxyphenyl)acetic acid

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Also known as: 89-51-0, 2-(carboxymethyl)benzoic acid, Benzeneacetic acid, 2-carboxy-, 2-carboxybenzeneacetic acid, 2-carboxyphenylacetic acid, (2-carboxyphenyl)acetic acid

Molecular Formula

C₉H₈O₄

Molecular Weight

180.16 g/mol

InChI Key

ZHQLTKAVLJKSKR-UHFFFAOYSA-N

FDA UNII

3GE2MUV5GV

1 2D Structure

CAS 89-51-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(carboxymethyl)benzoic acid

2.1.2 InChI

InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

2.1.3 InChI Key

ZHQLTKAVLJKSKR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)CC(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

3GE2MUV5GV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 89-51-0

2. 2-(carboxymethyl)benzoic Acid

3. Benzeneacetic Acid, 2-carboxy-

4. 2-carboxybenzeneacetic Acid

5. 2-carboxyphenylacetic Acid

6. (2-carboxyphenyl)acetic Acid

7. (o-carboxymethyl)benzoic Acid

8. O-toluic Acid, Alpha-carboxy-

9. Homophthalicacid

10. Toluene-alpha,2-dicarboxylic Acid

11. Mfcd00004326

12. 3ge2muv5gv

13. 2-carboxymethyl-benzoic Acid

14. .alpha.-carboxy-o-toluic Acid

15. Mls000080552

16. O-toluic Acid, .alpha.-carboxy-

17. Toluene-.alpha.,2-dicarboxylic Acid

18. Nsc-15185

19. Smr000035334

20. Alpha-carboxy-o-toluic Acid

21. Einecs 201-913-9

22. Nsc 15185

23. Brn 1872069

24. Homopthalic Acid

25. A-carboxy-o-toluic Acid

26. Homophthalic Acid, 98%

27. Unii-3ge2muv5gv

28. Chemdiv2_003450

29. O-carboxybenzeneacetic Acid

30. 2-carboxymethylbenzoic Acid

31. Schembl27477

32. Phenacetic Acid, 2-carboxy-

33. 4-09-00-03343 (beilstein Handbook Reference)

34. Cid_66643

35. I+/--carboxy-o-toluic Acid

36. 2-(carboxymethyl)-benzoic Acid

37. Homophthalic Diacid (anhydride)

38. 2-(2-carboxyphenyl)acetic Acid

39. Chembl1229545

40. Dtxsid4058990

41. Bdbm33525

42. 2-(carboxymethyl)benzoic Acid #

43. Hms1378m18

44. Hms2404j09

45. Zinc265888

46. Act04996

47. Amy14275

48. Nsc15185

49. Nsc401692

50. Stk720145

51. Akos000118873

52. 2-(2-hydroxy-2-oxoethyl)benzoic Acid

53. Ccg-202892

54. Cs-w017223

55. Fs-4160

56. Nsc-401692

57. Pb47625

58. Sy048558

59. Db-057136

60. Bb 0242413

61. Eu-0099869

62. Ft-0611655

63. T0262

64. C-1900

65. A843215

66. Ac-907/25014248

67. Sr-01000597071

68. Sr-01000597071-1

69. Q19597515

70. Alpha-carboxy-o-toluic Acid, 2-carboxyphenylacetic Acid

71. F0913-5457

72. Z256709182

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₈O₄
Molecular Weight	180.16 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	180.04225873 g/mol
Monoisotopic Mass	180.04225873 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	212
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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