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CAS 79-08-3

CAS 79-08-3

Chemistry, 1 End Use API, 2 Related Intermediates

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Also known as: 2-bromoacetic acid, 79-08-3, Monobromoacetic acid, Acetic acid, bromo-, Bromoethanoic acid, To ntu

Molecular Formula

C₂H₃BrO₂

Molecular Weight

138.95 g/mol

InChI Key

KDPAWGWELVVRCH-UHFFFAOYSA-N

FDA UNII

2B3HS32431

Bromoacetic acid is an organobromide compound. It is an alkylating agent used primarily as a chemical intermediate in various organic syntheses. Bromoacetic acid and its esters are widely used building blocks in organic synthesis, for example in the pharmaceutical chemistry. Bromoacetic acid is also produced as a by-product through drinking water disinfection.

1 2D Structure

CAS 79-08-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromoacetic acid

2.1.2 InChI

InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

2.1.3 InChI Key

KDPAWGWELVVRCH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(=O)O)Br

2.2 Other Identifiers

2.2.1 UNII

2B3HS32431

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bromoacetate

2. Monobromoacetate

2.3.2 Depositor-Supplied Synonyms

1. 2-bromoacetic Acid

2. 79-08-3

3. Monobromoacetic Acid

4. Acetic Acid, Bromo-

5. Bromoethanoic Acid

6. To Ntu

7. Bromoacetate Ion

8. Acide Bromacetique

9. Acetic Acid, 2-bromo-

10. 2-bromoacetyl Group

11. 2-bromoethanoic Acid

12. Bromo-acetic Acid

13. Monobromessigsaeure

14. Kyselina Bromoctova

15. .alpha.-bromoacetic Acid

16. Nsc 141

17. Bromoacetic Acid-2-13c

18. Bromoacetic Acid, Solid

19. Bromoacetic Acid-13c2

20. Chembl60851

21. Dtxsid7021495

22. Nsc-141

23. 2b3hs32431

24. Alpha-bromoacetic Acid

25. Caswell No. 112a

26. Acide Bromacetique [french]

27. Kyselina Bromoctova [czech]

28. Monobromessigsaeure [german]

29. Ccris 7886

30. Einecs 201-175-8

31. Un1938

32. Epa Pesticide Chemical Code 008702

33. Brn 0506167

34. Bromacetic Acid

35. Ai3-15301

36. Unii-2b3hs32431

37. Hsdb 7627

38. Bromo Acetic Acid

39. Monobromacetic Acid

40. Bxa

41. Carboxymethyl Bromide

42. Mfcd00002678

43. 2-bromo Acetic Acid

44. 2-bromo-acetic Acid

45. Ch2brcooh

46. Un 1938

47. 2-bromanylethanoic Acid

48. 44 - Haloacetic Acids

49. .alpha.-bromoethanoic Acid

50. Wln: Qv1e

51. Ec 201-175-8

52. Schembl23032

53. Bromoacetic-13c2acid

54. 4-02-00-00526 (beilstein Handbook Reference)

55. Bromoacetic Acid [mi]

56. Bromoacetic Acid, 2-

57. Dtxcid601495

58. Nsc141

59. Bromoacetic Acid [hsdb]

60. Str00860

61. Tox21_200657

62. Bdbm50119693

63. Bromoacetic Acid, Analytical Standard

64. Lmfa01090074

65. Stl481895

66. Akos000118919

67. Bromoacetic Acid, Reagent Grade, 97%

68. Db02198

69. Cas-79-08-3

70. Ncgc00091467-01

71. Ncgc00091467-02

72. Ncgc00258211-01

73. Bp-20544

74. Bromoacetic Acid, Purum, >=98.0% (t)

75. Bromoacetic Acid, Reagentplus(r), >=99%

76. B0531

77. Ft-0648951

78. Ft-0700929

79. Ft-0770735

80. Ft-0772262

81. Bromoacetic Acid, Reagentplus(r), >=99.0%

82. En300-19170

83. Bromoacetic Acid, Solid [un1938] [corrosive]

84. A839576

85. Q421323

86. J-519938

87. F2191-0223

88. Inchi=1/c2h3bro2/c3-1-2(4)5/h1h2,(h,4,5

89. Z104473018

90. Bromoacetic Acid 1000 Microg/ml In Methyl-tert-butyl Ether

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂H₃BrO₂
Molecular Weight	138.95 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	37.3
Heavy Atom Count	5
Formal Charge	0
Complexity	42.9
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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

... The metabolism of bromoacetaldehyde and bromoacetic acid has been investigated; N-acetyl-S-(carboxymethyl)cysteine had been shown to be a common urinary metabolite. An oxidative metabolic pathway is proposed for 2-bromoethanol, via bromoacetaldehyde and bromoacetic acid, to N-acetyl-S-(carboxymethyl)cysteine.

PMID:7336757 Jones AR, Wells G; Xenobiotica 11 (11): 763-70 (1981)