CAS 533-68-6

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Chemistry

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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

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 Formula	C₆H₁₁BrO₂
Molecular Weight	195.05 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	193.99424 g/mol
Monoisotopic Mass	193.99424 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	93.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1