CAS 1117-71-1

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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

CAS 1117-71-1

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 Formula	C₅H₇BrO₂
Molecular Weight	179.01 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	177.96294 g/mol
Monoisotopic Mass	177.96294 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	98.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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