1H-Benzotriazol-1-yloxytris(dimethylamino)phosphonium Hexafluorophosphate(56602-33-6) IR2

Product Name1H-Benzotriazol-1-yloxytris(dimethylamino)phosphonium Hexafluorophosphate

CAS 56602-33-6

Molecular FormulaC12H22F6N6OP2

Molecular Weight442.29

InChIInChI=1S/C12H22N6OP.F6P/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18;1-7(2,3,4,5)6/h7-10H,1-6H3;/q+1;-1

InChIKey MGEVGECQZUIPSV-UHFFFAOYSA-N

Smiles[P+5]([F-])([F-])([F-])([F-])([F-])[F-].[P+](N(C)C)(N(C)C)(N(C)C)ON1N=NC2C=CC=CC1=2

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1H-Benzotriazol-1-yloxytris(dimethylamino)phosphonium Hexafluorophosphate(56602-33-6) IR2
Mass

MS-IW-6165          
((1-benzotriazolyl)oxy)tris(dimethylamino)phosphonium hexafluorophosphate
C12H22F6N6OP2       (Mass of molecular ion:    442)

   Source Temperature: 170 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      15.0       1.6
      18.0       5.0
      20.0       1.1
      28.0       4.6
      30.0       1.9
      37.0       2.7
      38.0       4.7
      39.0       4.5
      40.0       1.7
      41.0       7.1
      42.0      14.3
      43.0       6.9
      44.0      61.6
      44.5       1.9
      45.0      36.4
      45.5       2.7
      46.0       7.7
      47.0       1.8
      50.0       1.7
      51.0       2.4
      52.0       6.7
      57.0       1.8
      58.0       5.3
      59.5       1.2
      60.0       2.3
      61.0       1.8
      62.0       3.0
      63.0      15.4
      64.0      33.9
      65.0       7.9
      73.0       1.8
      75.0       1.5
      76.0       3.2
      77.0       3.4
      78.0       3.6
      88.0       3.2
      90.0       6.0
      91.0      64.2
      92.0      20.5
      93.0       5.7
     104.0       2.4
     107.0      11.2
     110.0       7.2
     111.0       1.0
     119.0     100.0
     120.0       9.7
     121.0      39.3
     122.0      17.9
     132.0       1.4
     133.0       7.7
     134.0      13.1
     135.0      92.3
     136.0      13.3
     138.0       2.2
     139.0       1.0
     153.0       4.0
     154.0       4.9
     165.0      25.4
     166.0       2.3
     176.0       1.7
     177.0      18.3
     178.0       7.9
     179.0      19.3
     180.0       4.8
     181.0       2.8
     182.0       2.7
     296.0       1.8

400 MHz in CDCl3

1H-Benzotriazol-1-yloxytris(dimethylamino)phosphonium Hexafluorophosphate(56602-33-6) IR2

¹H NMR	399.65 MHz
C₁₂ H₂₂ F₆ N₆ O P₂	0.042 g : 0.5 ml CDCl₃
((1-benzotriazolyl)oxy)tris(dimethylamino)phosphonium hexafluorophosphate

    Assign.     Shift(ppm)

      A             8.063
      B             7.768
      C             7.699
      D             7.530
      E             2.863

     Hz     ppm     Int.

   3226.93   8.075     49
   3219.24   8.056     32
   3218.38   8.053     53
   3105.59   7.771     32
   3104.74   7.769     30
   3098.75   7.754     34
   3097.78   7.752     32
   3080.93   7.710     35
   3080.08   7.707     58
   3079.10   7.705     35
   3071.66   7.686     35
   3009.40   7.531     32
   1149.78   2.877   1000
   1139.16   2.851    986

in CDCl3