CAS 821-06-7

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BUILDING BLOCK

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4 Related Intermediates

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Also known as: 821-06-7, (e)-1,4-dibromobut-2-ene, Trans-1,4-dibromo-2-butene, (e)-1,4-dibromo-2-butene, 1,4-dibromobut-2-ene, 6974-12-5

Molecular Formula

C₄H₆Br₂

Molecular Weight

213.90 g/mol

InChI Key

RMXLHIUHKIVPAB-OWOJBTEDSA-N

1 2D Structure

CAS 821-06-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-1,4-dibromobut-2-ene

2.1.2 InChI

InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+

2.1.3 InChI Key

RMXLHIUHKIVPAB-OWOJBTEDSA-N

2.1.4 Canonical SMILES

C(C=CCBr)Br

2.1.5 Isomeric SMILES

C(/C=C/CBr)Br

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Trans-1,4-dibromo-2-butene

2.2.2 Depositor-Supplied Synonyms

1. 821-06-7

2. (e)-1,4-dibromobut-2-ene

3. Trans-1,4-dibromo-2-butene

4. (e)-1,4-dibromo-2-butene

5. 1,4-dibromobut-2-ene

6. 6974-12-5

7. 2-butene, 1,4-dibromo-, (2e)-

8. Trans-1,4-dibromobut-2-ene

9. (2e)-1,4-dibromobut-2-ene

10. 1,4-dibromo-2-butylene

11. Tl 80

12. 2-butene, 1,4-dibromo-

13. (2e)-1,4-dibromo-2-butene

14. 30794-77-5

15. Mfcd00000249

16. Einecs 212-472-7

17. Brn 1719696

18. Einecs 230-219-9

19. 2-butene, 1,4-dibromo-, (e)-

20. Brn 1719694

21. 2-butene, 1,4-dibromo-, Trans-

22. 1,4-dibromo-2-buten

23. Dsstox_cid_4941

24. E-1,4-dibromobut-2-ene

25. Ec 212-472-7

26. Dsstox_rid_77591

27. Dsstox_gsid_24941

28. 1,4-trans-dibromo-2-butene

29. 4-01-00-00791 (beilstein Handbook Reference)

30. Trans 1,4-dibromobut-2-ene

31. Schembl102759

32. Schembl137154

33. (e)-1,4-dibromo-but-2-ene

34. Chembl1324439

35. Dtxsid8024941

36. Act03298

37. Bcp28223

38. Zinc1602462

39. Tox21_202728

40. Stl280288

41. Trans-1,4-dibromo-2-butene, 99%

42. Akos015833855

43. Fs-4554

44. Ncgc00091773-01

45. Ncgc00260276-01

46. Cas-821-06-7

47. Ls-12982

48. Db-027256

49. Cs-0017873

50. D2944

51. A19492

52. D72529

53. F16803

54. 2-01-00-00177 (beilstein Handbook Reference)

55. W-104187

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₄H₆Br₂
Molecular Weight	213.90 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	213.88158 g/mol
Monoisotopic Mass	211.88363 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	34.8
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