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ACTIVE PHARMA INGREDIENTS

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 140681-55-6, Selectfluor, 1-(chloromethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium tetrafluoroborate, Selectfluor fluorinating reagent, 4p1za6r76d, N-fluoro-n'-chloromethyltriethylenediamine bis(tetrafluoroborate)

Molecular Formula

C₇H₁₄B₂ClF₉N₂

Molecular Weight

354.3 g/mol

InChI Key

TXRPHPUGYLSHCX-UHFFFAOYSA-N

FDA UNII

4P1ZA6R76D

1 2D Structure

Selectfluor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ditetrafluoroborate

2.1.2 InChI

InChI=1S/C7H14ClFN2.2BF4/c8-7-10-1-4-11(9,5-2-10)6-3-10;2*2-1(3,4)5/h1-7H2;;/q+2;2*-1

2.1.3 InChI Key

TXRPHPUGYLSHCX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

[B-](F)(F)(F)F.[B-](F)(F)(F)F.C1C[N+]2(CC[N+]1(CC2)CCl)F

2.2 Other Identifiers

2.2.1 UNII

4P1ZA6R76D

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo(2.2.2)octane Bis(tetrafluoroborate)

2. Selectfluor

2.3.2 Depositor-Supplied Synonyms

1. 140681-55-6

2. Selectfluor

3. 1-(chloromethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium Tetrafluoroborate

4. Selectfluor Fluorinating Reagent

5. 4p1za6r76d

6. N-fluoro-n'-chloromethyltriethylenediamine Bis(tetrafluoroborate)

7. 1-chloromethyl-4-fluoro-1,4-diazobicyclo(2.2.2)octane Bis(tetrafluoroborate)

8. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane Bis(tetrafluoroborate)

9. N-fluoro-n'-chloromethyltriethylenediaminebis(tetrafluoroborate)

10. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane Tetrafluoroborate

11. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;ditetrafluoroborate

12. 1,4-diazoniabicyclo[2.2.2]octane, 1-(chloromethyl)-4-fluoro-, Bis[tetrafluoroborate(1-)]

13. F-teda

14. N-fluoro-n'-(chloromethyl)triethylenediamine Bis(tetrafluoroborate

15. N-fluoro-n'-(chloromethyl)triethylenediamine Bis(tetrafluoroborate)

16. F-teda-bf4

17. 1,4-diazoniabicyclo(2.2.2)octane, 1-(chloromethyl)-4-fluoro-, Bis(tetrafluoroborate(1-))

18. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo(2.2.2)octane Bis(tetrafluoroborate)

19. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2,2,2]octane Bis(tetrafluoroborate)

20. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate)

21. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane Bis(tetrafluoroborate);n-chloromethyl-n'-fluorotriethylenediammonium Bis(tetrafluoroborate);f-teda

22. Unii-4p1za6r76d

23. Selectflor

24. Selectflour

25. 1-(chloromethyl)4-fluoro-1,4-diazoniabicyclo(2.2.2]octane Bis(tetrafluoroborate)

26. 1-(chloromethyl)4-fluoro-1,4-diazoniabicyclo[2.2.2]octane Bis(tetrafluoroborate)

27. Selectfluor I

28. Selectfluor [mi]

29. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane Ditetrafluoroborate

30. Ec 414-380-4

31. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate)

32. Schembl23727

33. Selectfluor? Fluorinating Reagent

34. Amy3076

35. Act08538

36. Fd2003

37. Mfcd00142607

38. N-chloromethyl-n'-fluorotriethylenediammonium Bis(tetrafluoroborate)

39. Akos005063342

40. Gs-3626

41. 1,4-diazoniabicyclo(2.2.2)octane, 1-(chloromethyl)-4-fluoro-, Tetrafluoroborate(1-) (1:2)

42. F0358

43. Ft-0600258

44. A807678

45. J-503538

46. Q2649515

47. F0001-0486

48. Selectfluor(r) Fluorinating Reagent, >95% In F+ Active

49. N-fluoro-n`-chloromethyltriethylenediaminebis(tetrafluoroborate)

50. N-fluoro-n'-chloromethyltriethylenediaminebis (tetrafluoroborate)

51. 4-diazoniabicyclo[2.2.2]octane,1-(chloromethyl)-4-fluoro-bis[tetrafluorobo

52. 1-( Chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane Bis(tetrafluoroborate)

53. 1-(chloromethyl)-4-fluoro-1,4 Diazoniabicyclo[2.2.2]octane Bis(tetrafluoroborate)

54. 1-(chloromethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium Bis(tetrafluoroborate)

55. 1-(chloromethyl)-4-fluoro-1,4-diazonia-bicyclo[2.2.2]octane Tetrafluoroborate(i)

56. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo-[2.2.2]octane Bis(tetrafluoroborate)

57. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2,2,2]octane Bis(tetrafluoroborate)

58. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octanebis-(tetrafluoroborate)

59. 1-(chloromethyl)-4fluoro-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate)

60. 1-chloromethyl-4-fluoro-1,4-diazonia-bicyclo[2.2.2]octane Bis(tetrafluoroborate)

61. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo [2.2.2]-octane Bis(tetrafluoroborate)

62. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo [2.2.2]octane Bis(tetrafluoroborate)

63. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo-(2.2.2)octane Bis(tetrafluoroborate)

64. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane Bis-(tetrafluoroborate)

65. 1,4-diazoniabicyclo(2.2.2)octane, 1-(chloromethyl)-4-fluoro-, Tetrafluoroborate(1-)

66. 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane;n-fluoro-n'-chloromethyltriethylenediamine Bis(tetrafluoroborate)

67. 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane Bis(tetrafluoroborate), Purum, >=97.0% (nmr)

68. 4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium; Bis(tetrafluoroboranuide)

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄B₂ClF₉N₂
Molecular Weight	354.3 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	1
Exact Mass	354.0887899 g/mol
Monoisotopic Mass	354.0887899 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	168
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	3

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