Hydrocinnamoyl chloride(645-45-4) IR1
Product NameHydrocinnamoyl chloride
CAS645-45-4
Molecular FormulaC9H9ClO
Molecular Weight168.62
InChIInChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey MFEILWXBDBCWKF-UHFFFAOYSA-N
SmilesC1(CCC(Cl)=O)=CC=CC=C1
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MassMS-NW-7791 3-phenylpropionyl chloride C9H9ClO (Mass of molecular ion: 168)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.5 27.0 8.1 36.0 2.4 37.0 1.2 38.0 3.0 39.0 12.6 41.0 1.4 42.0 1.5 49.0 1.1 50.0 10.8 51.0 23.9 51.5 1.1 52.0 5.5 52.5 1.2 53.0 1.8 55.0 2.6 61.0 1.2 62.0 3.4 63.0 8.1 64.0 1.8 65.0 12.5 66.0 1.1 66.5 1.8 74.0 3.7 75.0 2.9 76.0 3.3 77.0 24.9 78.0 18.7 79.0 12.5 89.0 4.3 90.0 1.7 91.0 100.0 92.0 8.1 102.0 3.3 103.0 22.3 104.0 86.5 105.0 89.1 106.0 7.6 125.0 1.4 131.0 8.7 132.0 12.4 133.0 17.3 134.0 1.7 168.0 26.2 169.0 2.9 170.0 9.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C9 H9 Cl O 0.05 ml : 0.5 ml CDCl3 3-phenylpropionyl chloride 
Assign. Shift(ppm)
A 7.38 to 7.08 B 3.10 C 2.97
Hz ppm Int.663.25 7.406 39 662.19 7.394 36 661.44 7.386 30 659.44 7.364 72 657.44 7.341 67 655.75 7.322 125 655.31 7.317 116 653.88 7.302 143 651.31 7.273 305 649.44 7.252 533 647.38 7.229 1000 646.56 7.220 876 644.19 7.193 978 640.63 7.154 339 635.75 7.099 174 632.94 7.068 98 627.63 7.008 32 627.13 7.003 31 626.81 6.999 31 291.75 3.258 114 290.19 3.241 36 288.19 3.218 188 286.69 3.202 137 284.75 3.180 78 281.75 3.146 611 280.94 3.137 451 277.88 3.103 177 276.63 3.089 594 275.50 3.077 680 270.63 3.022 524 269.81 3.013 475 264.63 2.955 424 262.25 2.929 94 259.56 2.899 133 258.13 2.883 134 254.56 2.843 93
in CDCl3
liquid film
