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2D Structure
Also known as: 1117-71-1, 6000-00-6, (e)-methyl 4-bromobut-2-enoate, 4-bromocrotonic acid methyl ester, Methyl bromocrotonate, Methyl (e)-4-bromobut-2-enoate
Molecular Formula
C5H7BrO2
Molecular Weight
179.01  g/mol
InChI Key
RWIKCBHOVNDESJ-NSCUHMNNSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (E)-4-bromobut-2-enoate
2.1.2 InChI
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
2.1.3 InChI Key
RWIKCBHOVNDESJ-NSCUHMNNSA-N
2.1.4 Canonical SMILES
COC(=O)C=CCBr
2.1.5 Isomeric SMILES
COC(=O)/C=C/CBr
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1117-71-1

2. 6000-00-6

3. (e)-methyl 4-bromobut-2-enoate

4. 4-bromocrotonic Acid Methyl Ester

5. Methyl Bromocrotonate

6. Methyl (e)-4-bromobut-2-enoate

7. Methyl Trans-4-bromo-2-butenoate

8. Methyl 4-bromo-2-butenoate

9. Methyl (e)-4-bromo-2-butenoate

10. Methyl (2e)-4-bromobut-2-enoate

11. Crotonic Acid, 4-bromo-, Methyl Ester

12. Methyl 4-bromocrotonate, Tech Grade

13. Methyl .gamma.-bromocrotonate

14. 2-butenoic Acid, 4-bromo-, Methyl Ester, (2e)-

15. 4-bromo-2-butenoic Acid Methyl Ester

16. Methyl Gamma-bromocrotonate

17. Methyl4-bromocrotonate

18. Mfcd00000246

19. Methyl-4-bromocrotonate

20. Einecs 214-251-0

21. Nsc 77073

22. Brn 1745755

23. Methyl Trans-4-bromocrotonate

24. Methyl-4-bromcrotonat

25. Methyl 4-bromocrotoriate

26. Methyl 4-bromo-crotonate

27. Trans-4-bromo-2-butenoic Acid Methyl Ester

28. Methyl4-bromobut-2-enoate

29. Schembl25768

30. Schembl25769

31. Wln: E2u1vo1

32. Methyl 4-bromocrotonate, Tech.

33. 4-bromo-2-butenoic Acid Methyl

34. Chembl3273389

35. Rwikcbhovndesj-nscuhmnnsa-

36. Dtxsid601304209

37. Act03067

38. Amy14793

39. Bcp09298

40. Methyl (2e)-4-bromo-2-butenoate

41. Methyl-(2e)-4-bromobut-2-enoate

42. Nsc77073

43. Zinc1708353

44. Methyl (e)-4-bromanylbut-2-enoate

45. Bbl011112

46. Mfcd09998308

47. Nsc-77073

48. Stk802365

49. Akos005622672

50. Cs-w008761

51. (e)-4-bromo-2-butenoic Acid Methylester

52. As-17533

53. Bp-20396

54. (e)-4-bromo-2-butenoic Acid Methyl Ester

55. Db-008633

56. (e)-4-bromo-but-2-enoic Acid Methyl Ester

57. M1689

58. F11439

59. Methyl 4-bromocrotonate, 85%, Technical Grade

60. O11933

61. A802410

62. W-108668

63. F0001-0253

64. Methyl Trans-4-bromo-2-butenoate, Technical, >=90% (gc)

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 179.01 g/mol
Molecular Formula C5H7BrO2
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass177.96294 g/mol
Monoisotopic Mass177.96294 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity98.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1