3-Indoleacetonitrile(771-51-7) Raman
Product Name3-Indoleacetonitrile
CAS771-51-7
Molecular FormulaC10H8N2
Molecular Weight156.18
InChIInChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
InChIKey DMCPFOBLJMLSNX-UHFFFAOYSA-N
SmilesN1C2=C(C=CC=C2)C(CC#N)=C1
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MassMS-NW-4666 3-indoleacetonitrile C10H8N2 (Mass of molecular ion: 156)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 2.0 27.0 1.8 28.0 2.0 37.0 1.1 38.0 1.7 39.0 3.3 50.0 4.5 51.0 7.9 52.0 3.0 61.0 1.3 62.0 2.4 63.0 4.3 64.0 3.3 64.5 2.0 65.0 1.7 74.0 3.5 75.0 5.7 76.0 4.8 77.0 11.7 78.0 6.9 87.0 1.0 88.0 1.2 89.0 2.5 90.0 1.2 99.0 1.1 100.0 2.1 101.0 11.0 102.0 9.5 103.0 5.2 116.0 1.0 117.0 1.4 127.0 4.5 128.0 14.2 129.0 14.5 130.0 48.3 131.0 5.3 153.0 1.0 154.0 2.0 155.0 100.0 156.0 81.7 157.0 8.7
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C10 H8 N2 0.04 ml : 0.5 ml CDCl3 3-indoleacetonitrile 
Assign. Shift(ppm)
A 8.20 B 7.56 C 7.40 to 7.06 D 3.780 J(C,D)=1.0HZ 400MHZ : HSP-42-521
Hz ppm Int.682.19 7.618 75 681.31 7.608 58 680.25 7.596 47 677.56 7.566 45 676.88 7.558 53 676.00 7.549 92 675.19 7.539 63 673.94 7.526 68 673.13 7.516 115 672.31 7.507 82 662.19 7.394 50 661.38 7.385 53 659.69 7.366 76 656.94 7.336 144 655.63 7.321 227 654.69 7.311 180 653.88 7.302 118 652.81 7.290 95 650.13 7.260 65 649.25 7.250 229 647.38 7.229 380 643.50 7.186 208 640.31 7.150 224 639.69 7.143 271 638.06 7.125 229 637.13 7.115 182 636.13 7.103 107 633.88 7.078 55 338.75 3.783 973 337.75 3.772 1000
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1H NMR 399.65 MHz C10 H8 N2 0.05 ml : 0.5 ml CDCl3 3-indoleacetonitrile Assign. Shift(ppm)
A 8.26 B 7.410 C 7.181 D 7.128 E 7.068 F 6.757 G 3.418 90MHZ : HSP-04-085
Hz ppm Int.3299.80 8.257 171 2965.82 7.422 249 2957.89 7.402 269 2874.63 7.193 199 2866.82 7.174 366 2856.20 7.147 173 2855.10 7.145 173 2849.24 7.130 264 2848.27 7.127 261 2841.19 7.110 155 2840.09 7.107 137 2831.67 7.086 216 2830.32 7.082 205 2823.73 7.066 264 2822.63 7.063 210 2816.89 7.049 122 2815.67 7.046 113 2702.03 6.761 343 2699.58 6.755 311 1366.21 3.419 1000 1365.23 3.417 841
in CDCl3
liquid film
