2-(3-Benzoylphenyl)propionitrile(42872-30-0) IR2
Product Name2-(3-Benzoylphenyl)propionitrile
CAS42872-30-0
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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MassMS-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
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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
KBr disc
nujol mull
