2-(3-Benzoylphenyl)propionitrile(42872-30-0) IR2

Product Name2-(3-Benzoylphenyl)propionitrile

CAS 42872-30-0

Molecular FormulaC16H13NO

Molecular Weight235.28

InChIInChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3

InChIKey RGYOCHMZSLUCNP-UHFFFAOYSA-N

SmilesC1(=CC=CC(C(C)C#N)=C1)C(=O)C1C=CC=CC=1

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2-(3-Benzoylphenyl)propionitrile(42872-30-0) IR2
Mass

MS-IW-0781          
2-(m-benzoylphenyl)propionitrile
C16H13NO            (Mass of molecular ion:    235)

   Source Temperature: 130 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      50.0       1.1
      51.0       4.7
      76.0       1.5
      77.0      25.3
      78.0       2.1
     102.0       1.1
     103.0       6.5
     104.0       2.0
     105.0     100.0
     106.0       7.9
     128.0       1.1
     130.0       6.3
     158.0      32.0
     159.0       3.7
     181.0       8.0
     182.0       1.1
     202.0       1.6
     208.0       1.9
     235.0      50.3
     236.0       9.2

400 MHz in CDCl3

2-(3-Benzoylphenyl)propionitrile(42872-30-0) IR2

¹H NMR	399.65 MHz
C₁₆ H₁₃ N O	0.039 g : 0.5 ml CDCl₃
2-(m-benzoylphenyl)propionitrile

    Assign.     Shift(ppm)

      A             7.79
      B             7.78
      C             7.735
      D             7.63
      E             7.62
      F             7.52
      G             7.48
      J             3.994
      K             1.681

     Hz     ppm     Int.

   3123.17   7.815     47
   3121.46   7.811    246
   3120.85   7.809    234
   3120.12   7.808    319
   3118.90   7.805    157
   3117.19   7.800    174
   3115.23   7.795    344
   3113.16   7.790    505
   3111.69   7.787    363
   3097.05   7.750    102
   3095.70   7.747    146
   3094.24   7.743     97
   3089.36   7.731    121
   3088.01   7.727    174
   3086.67   7.724    116
   3055.54   7.646    103
   3053.96   7.642    132
   3052.37   7.638    122
   3051.03   7.635    104
   3049.68   7.631     65
   3047.36   7.626    131
   3045.78   7.622    190
   3043.70   7.616    228
   3041.75   7.612     84
   3037.48   7.601     96
   3036.13   7.597    159
   3034.91   7.594     90
   3013.06   7.540    169
   3007.81   7.527     73
   3005.62   7.521    399
   3002.08   7.512     39
   2998.17   7.502    415
   2992.68   7.489     80
   2990.97   7.484    175
   2990.36   7.483    128
   2988.04   7.477     32
   2982.67   7.464     34
   2982.18   7.462     38
   1607.54   4.023     51
   1600.22   4.005    162
   1592.90   3.986    169
   1585.57   3.968     59
    675.42   1.691    992
    668.09   1.672   1000

in CDCl3