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CAS 1117-71-1
PharmaCompass
  • Chemistry
CAS 1117-71-1
Also known as: 1117-71-1, 6000-00-6, (e)-methyl 4-bromobut-2-enoate, 4-bromocrotonic acid methyl ester, Methyl gamma-bromocrotonate, Methyl bromocrotonate
Molecular Formula
C5H7BrO2
Molecular Weight
179.013  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 Gamma-bromocrotonate

6. Methyl Bromocrotonate

7. Methyl 4-bromo-2-butenoate

8. 2-butenoic Acid, 4-bromo-, Methyl Ester

9. Methyl 4-bromobut-2-enoate

10. Methyl (2e)-4-bromobut-2-enoate

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

12. Einecs 214-251-0

13. Nsc 77073

14. Brn 1745755

15. Methyl .gamma.-bromocrotonate

16. Methyl Trans-4-bromocrotonate

17. Methyl (e)-4-bromobut-2-enoate

18. Rwikcbhovndesj-nscuhmnnsa-n

19. 4-bromo-2-butenoic Acid Methyl Ester

20. Ak-68778

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

22. 2-butenoic Acid, 4-bromo-, Methyl Ester, (2e)-

23. W-108668

24. Apac 565542

25. Mfcd00000246

26. Zlchem 231

27. Ac1nssgf

28. Methyl-4-bromocrotonate

29. Methyl 4-bromocrotoriate

30. Methyl 4-bromo-crotonate

31. Schembl25768

32. Schembl25769

33. Wln: E2u1vo1

34. Jsp000883

35. Methyl 4-bromocrotonate, Tech.

36. 4-bromo-2-butenoic Acid Methyl

37. Chembl3273389

38. Dtxsid8061503

39. Rwikcbhovndesj-nscuhmnnsa-

40. Zlc0039

41. (e)-methyl-4-bromobut-2-enoate

42. Methyl (e)-4-bromo-2-butenoate

43. Methyl Trans-4-bromo-2-butenoate

44. Molport-001-783-899

45. Molport-011-284-685

46. Bb_sc-5586

47. Act03067

48. Bb_sc-05586

49. Ebd53385

50. Methyl-(2e)-4-bromobut-2-enoate

51. Nsc77073

52. Zinc1708353

53. Methyl (e)-4-bromanylbut-2-enoate

54. Bbl011112

55. Mfcd09998308

56. Nsc-77073

57. Sbb070730

58. Stk802365

59. Akos005622672

60. Cs-w008761

61. Fch2257585

62. Fch3407081

63. Rp24011

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

65. Aj-30719

66. Ak-41269

67. As-17533

68. Bbv-34552863

69. Bc005215

70. Bc005256

71. Bc203932

72. Bp-20396

73. Cj-06772

74. Cj-28962

75. Kb-63028

76. Kb-78810

77. Ls-55555

78. Sc-17676

79. Sc-49570

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

81. Ax8017538

82. Ax8218781

83. Db-008633

84. Rt-001157

85. Tx-017738

86. 2-butenoicacid,4-bromo-,methylester,(2e)-

87. M1689

88. St24020697

89. V0603

90. M-7513

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

92. Methyl 4-bromocrotonate, Technical, 85% 10g

93. A802410

94. I14-7866

95. F0001-0253

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

97. Inchi=1/c5h7bro2/c1-8-5(7)3-2-4-6/h2-3h,4h2,1h3/b3-2+

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 179.013 g/mol
Molecular Formula C5H7BrO2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass177.963 g/mol
Monoisotopic Mass177.963 g/mol
Topological Polar Surface Area26.3 A^2
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
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