67654-71-1

2-(1H-BENZOTRIAZOL-1-YL)-1,1,3,3-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE(67654-71-1) IR2

Product Name2-(1H-BENZOTRIAZOL-1-YL)-1,1,3,3-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE

CAS 67654-71-1

Molecular Formula

Molecular Weight

InChIInChI=1S/C11H17N5O.F6P/c1-14(2)11(17,15(3)4)16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8,17H,1-4H3;/q+1;-1

InChIKey SDILRSNAHBMFTN-UHFFFAOYSA-N

SmilesN(C)(C)C(N1C2=CC=CC=C2N=N1)(=[OH+])N(C)C.[P-](F)(F)(F)(F)(F)F

Request For Quotation

2-(1H-BENZOTRIAZOL-1-YL)-1,1,3,3-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE(67654-71-1) IR2
Mass

MS-IW-6996          
O-(1-benzotriazolyl)-N,N,N',N'-tetramethyluronium hexafluorophosphate
C11H16F6N5OP        (Mass of molecular ion:    379)

   Source Temperature: 200 °C
   Sample Temperature: 270 °C
   Direct, 75 eV

      14.0       1.7
      15.0      12.1
      17.0       2.0
      18.0      12.8
      20.0      17.3
      26.0       1.4
      27.0       6.0
      28.0      70.4
      29.0       2.9
      30.0       3.7
      37.0       2.2
      38.0       4.3
      39.0       5.4
      40.0       3.8
      41.0       8.5
      42.0      23.3
      43.0       9.6
      44.0      49.7
      45.0      12.8
      46.0       1.1
      50.0       3.7
      51.0       5.4
      52.0       4.8
      55.0       1.3
      56.0       5.7
      57.0       7.8
      58.0       5.5
      61.0       1.3
      62.0       2.6
      63.0       8.7
      64.0      16.3
      65.0       5.1
      66.0       2.1
      69.0       7.0
      70.0       3.0
      71.0       3.4
      72.0     100.0
      73.0       5.5
      74.0       1.2
      75.0       1.4
      76.0       2.6
      77.0       8.4
      78.0       2.6
      85.0      21.4
      86.0       1.3
      88.0       6.0
      89.0       1.7
      90.0       4.1
      91.0      25.7
      92.0       3.3
      93.0       3.7
      94.0       1.8
     100.0       1.1
     102.0       4.2
     103.0       3.6
     104.0      31.9
     105.0       2.4
     106.0       1.3
     107.0      25.9
     115.0       1.2
     116.0      31.5
     117.0       6.9
     118.0       8.5
     119.0      21.0
     120.0       2.7
     129.0       3.3
     130.0       4.0
     131.0      16.9
     132.0       9.2
     133.0       3.7
     144.0       4.2
     145.0       7.9
     146.0       9.1
     147.0       4.8
     150.0       1.9
     158.0       3.2
     160.0       2.3
     161.0       1.0
     165.0       2.4
     172.0       1.3
     173.0       4.1
     174.0       6.1
     175.0       2.3
     188.0       3.7
     189.0      14.0
     190.0       2.5

400 MHz in DMSO-d6

2-(1H-BENZOTRIAZOL-1-YL)-1,1,3,3-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE(67654-71-1) IR2

¹H NMR	399.65 MHz
C₁₁ H₁₆ F₆ N₅ O P	0.042 g : 0.5 ml DMSO-d₆
o-(1-benzotriazolyl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

    Assign.     Shift(ppm)

      A             8.119
      B             7.976
      C             7.847
      D             7.724
      E             3.417
      F             3.045

     Hz     ppm     Int.

   3250.37   8.134     88
   3249.51   8.131    144
   3248.66   8.129    102
   3241.94   8.112    102
   3241.09   8.110    162
   3240.23   8.108    109
   3197.02   8.000     62
   3196.04   7.998     65
   3189.94   7.982     82
   3188.72   7.979    123
   3187.50   7.976     98
   3181.40   7.961    101
   3180.42   7.959     96
   3140.75   7.859    186
   3140.01   7.857    122
   3133.06   7.840     85
   3132.20   7.838    137
   3131.47   7.836     85
   3094.97   7.745     91
   3094.12   7.743     93
   3087.89   7.727     94
   3086.79   7.724    122
   3085.82   7.722     97
   3079.47   7.706     79
   3078.61   7.704     75
   1365.84   3.418    957
   1216.92   3.045   1000

in DMSO-d6

KBr disc

nujol mull

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