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Also known as: Ethyl 2-bromobutanoate, 533-68-6, Dl-ethyl 2-bromobutyrate, 2-bromobutanoic acid ethyl ester, Butanoic acid, 2-bromo-, ethyl ester, 2-bromobutyric acid ethyl ester
Molecular Formula
C6H11BrO2
Molecular Weight
195.05  g/mol
InChI Key
XIMFCGSNSKXPBO-UHFFFAOYSA-N
FDA UNII
SB2GD08LJA

CAS 533-68-6
1 2D Structure

CAS 533-68-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 2-bromobutanoate
2.1.2 InChI
InChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
2.1.3 InChI Key
XIMFCGSNSKXPBO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC(C(=O)OCC)Br
2.2 Other Identifiers
2.2.1 UNII
SB2GD08LJA
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Ethyl 2-bromobutanoate

2. 533-68-6

3. Dl-ethyl 2-bromobutyrate

4. 2-bromobutanoic Acid Ethyl Ester

5. Butanoic Acid, 2-bromo-, Ethyl Ester

6. 2-bromobutyric Acid Ethyl Ester

7. Ethyl Alpha-bromobutyrate

8. Ethyl .alpha.-bromobutyrate

9. Nsc 8855

10. Sb2gd08lja

11. Butyric Acid, 2-bromo-, Ethyl Ester

12. 2-bromo-butyric Acid Ethyl Ester

13. Nsc-8855

14. 2-bromo-butanoicaciethylester

15. Unii-sb2gd08lja

16. Ethyl Bromobutyrate

17. Ethyl Bromobutanoate

18. Einecs 208-574-6

19. Ethyl2-bromobutanoate

20. Ethyl-2-bromobutyrate

21. Ethyl 2-bromo-butyrate

22. Ai3-52371

23. Ethyl 2-bromo-n-butyrate

24. Ec 208-574-6

25. Bromobutyric Acid Ethyl Ester

26. Ethyl (rs)-2-bromobutyrate

27. Ethyl 2-bromobutyrate, 99%

28. Schembl189345

29. Bromo-butyric Acid Ethyl Ester

30. Ethyl .alpha.-bromo-n-butyrate

31. Dtxsid30870591

32. Nsc8855

33. 2-bromo-butanoic Acid Ethyl Ester

34. Str03819

35. Mfcd00000155

36. .alpha.-bromobutyric Acid Ethyl Ester

37. Akos000121219

38. Akos017278407

39. Cs-w010634

40. .alpha.-bromo-n-butyric Acid Ethyl Ester

41. Db-029736

42. B0800

43. Ft-0626264

44. A22906

45. D70575

46. Ethyl .alpha.-bromobutyrate, (+/-)-

47. .alpha.-bromobutyric Acid Ethyl Ester [mi]

48. J-520413

49. Q27289120

50. F2190-0280

51. 2-bromobutanoic Acid Ethyl Ester;alpha-bromo-n-butyric Acid Ethyl Ester

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 195.05 g/mol
Molecular Formula C6H11BrO2
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass193.99424 g/mol
Monoisotopic Mass193.99424 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity93.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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