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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 110-52-1, Tetramethylene dibromide, Butane, 1,4-dibromo-, 1,4-butylene bromide, Tetramethylene bromide, 1,4-dibrombutan

Molecular Formula

C₄H₈Br₂

Molecular Weight

215.91 g/mol

InChI Key

ULTHEAFYOOPTTB-UHFFFAOYSA-N

FDA UNII

G49PHR6JFU

1 2D Structure

1,4-Dibromobutane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,4-dibromobutane

2.1.2 InChI

InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2

2.1.3 InChI Key

ULTHEAFYOOPTTB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCBr)CBr

2.2 Other Identifiers

2.2.1 UNII

G49PHR6JFU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 110-52-1

2. Tetramethylene Dibromide

3. Butane, 1,4-dibromo-

4. 1,4-butylene Bromide

5. Tetramethylene Bromide

6. 1,4-dibrombutan

7. 1,4-dibromo-butane

8. 1.4-dibromobutane

9. G49phr6jfu

10. Dbb

11. Nsc-71435

12. Tetramethylenebromide

13. 1,4-dibrombutan [german]

14. Alpha,omega-dibromobutane

15. Ccris 8917

16. Einecs 203-775-5

17. Unii-g49phr6jfu

18. Nsc 71435

19. Brn 1071199

20. Ai3-14617

21. 1,4dibromobutane

22. 1,4-dibrombutane

23. 1,4-dibromobutan

24. 1,4 Dibromobutane

25. Butane,4-dibromo-

26. Mfcd00000261

27. 1, 4-dibromobutane

28. 1,4 -dibromobutane

29. 1,4-dibromo Butane

30. Dibromo-1,4 Butane

31. 1, 4-dibromo-butane

32. 1,4-dibromo-n-butane

33. Brch2ch2ch2ch2br

34. 1,4-bis(bromanyl)butane

35. Schembl8484

36. Wln: E4e

37. 1,4-dibromobutane, 99%

38. Dsstox_cid_24364

39. Dsstox_rid_80172

40. Nciopen2_003230

41. Dsstox_gsid_44364

42. 4-01-00-00267 (beilstein Handbook Reference)

43. Dibromobutane, 1,4-

44. 1,4-dibromobutane-[13c4]

45. Chembl3185714

46. Dtxsid5044364

47. Nsc71435

48. Zinc1696823

49. Tox21_301070

50. Bbl027293

51. Stl280306

52. Akos000118763

53. Cs-w020631

54. Ncgc00248278-01

55. Ncgc00254971-01

56. Bp-21423

57. Cas-110-52-1

58. Am20080049

59. D0176

60. Ft-0606854

61. D77910

62. A802208

63. Q161522

64. Q-200082

65. F1908-0120

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₈Br₂
Molecular Weight	215.91 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Exact Mass	215.89723 g/mol
Monoisotopic Mass	213.89928 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	17.5
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1