2-NITROPHENETOLE(610-67-3) MS

Product Name2-NITROPHENETOLE

CAS 610-67-3

Molecular FormulaC8H9NO3

Molecular Weight167.16

InChIInChI=1S/C8H9NO3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3

InChIKey XGLGESCVNJSAQY-UHFFFAOYSA-N

SmilesC1(OCC)=CC=CC=C1[N+]([O-])=O

Request For Quotation

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-8702          
o-nitrophenetole
C8H9NO3             (Mass of molecular ion:    167)

   Source Temperature: 270 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.6
      27.0       9.3
      28.0       2.5
      29.0      11.8
      30.0       6.7
      37.0       1.0
      38.0       4.7
      39.0      13.5
      43.0       1.4
      50.0       5.7
      51.0       9.1
      52.0       4.9
      53.0       6.5
      62.0       2.7
      63.0      16.8
      64.0      17.0
      65.0      30.9
      66.0       3.3
      74.0       1.6
      75.0       2.2
      76.0       2.4
      77.0       5.8
      78.0       7.8
      79.0       4.4
      80.0       1.7
      81.0      25.2
      82.0       1.4
      91.0       1.9
      92.0       9.4
      93.0      17.0
      94.0       6.2
      95.0       2.0
     106.0      13.7
     107.0       1.1
     108.0       1.2
     109.0      29.9
     110.0       2.1
     122.0      13.5
     123.0      30.1
     124.0       3.6
     139.0     100.0
     140.0       7.3
     167.0      29.9
     168.0       3.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₉ N O₃	0.04 ml : 0.5 ml CDCl₃
o-nitrophenetole

    Assign.     Shift(ppm)

      A             7.781
      B             7.490
      C             7.068
      D             6.999
      E             4.170
      F             1.456
     
     J(A,B) = 1.8 HZ.
     J(A,D) = 7.9 HZ.
     J(B,C) = 8.7 HZ.
     J(B,D) = 7.2 HZ.
     J(C,D) = 1.3 HZ.
     J(E,F) = 7.0 HZ.

     Hz     ppm     Int.

    702.19   7.841    100
    700.56   7.823    138
    694.38   7.754    120
    692.63   7.734    172
    681.06   7.605     67
    679.31   7.585     67
    673.94   7.526     92
    672.06   7.505    122
    670.81   7.491    110
    665.31   7.429    138
    663.50   7.409    126
    636.38   7.106    194
    634.06   7.080    180
    632.75   7.066     85
    628.94   7.023    101
    627.63   7.008    124
    627.00   7.001    151
    626.25   6.993    152
    625.69   6.987    128
    624.94   6.978    114
    619.00   6.912     81
    617.69   6.897     72
    384.50   4.294    117
    377.44   4.215    391
    370.44   4.137    411
    363.56   4.060    143
    137.25   1.533    510
    130.31   1.456   1000
    123.31   1.377    446

in CDCl3

liquid film

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