3,4-Dichlorophenylacetonitrile(3218-49-3) MS
Product Name3,4-Dichlorophenylacetonitrile
CAS3218-49-3
Molecular FormulaC8H5Cl2N
Molecular Weight186.04
InChIInChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey QWZNCAFWRZZJMA-UHFFFAOYSA-N
SmilesC1(CC#N)=CC=C(Cl)C(Cl)=C1
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MassMS-NW-7993 (3,4-dichlorophenyl)acetonitrile C8H5Cl2N (Mass of molecular ion: 185)
Source Temperature: 110 °C Sample Temperature: 60 °C Direct, 75 eV
18.0 1.1 36.0 1.0 37.0 1.7 38.0 1.5 39.0 2.7 43.0 2.0 49.0 1.2 50.0 3.4 51.0 1.2 56.5 2.5 57.0 1.2 57.5 1.7 61.0 3.4 62.0 3.6 63.0 4.4 64.0 1.3 73.0 4.2 74.0 3.7 74.5 3.7 75.0 4.8 75.5 1.2 84.0 1.5 85.0 1.4 86.0 1.4 87.0 3.1 88.0 3.0 89.0 1.5 92.5 2.0 93.5 1.5 97.0 1.5 99.0 1.3 109.0 2.0 114.0 5.9 115.0 2.0 123.0 10.9 124.0 2.3 125.0 3.8 148.0 1.0 150.0 100.0 151.0 9.1 152.0 31.8 153.0 3.0 157.0 1.3 159.0 2.0 184.0 3.2 185.0 36.8 186.0 5.3 187.0 23.2 188.0 2.4 189.0 3.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H5 Cl2 N 0.05 g : 0.5 ml CDCl3 (3,4-dichlorophenyl)acetonitrile 
Assign. Shift(ppm)
A 7.44 B 7.40 C 7.175 D 3.726
Hz ppm Int.670.63 7.489 229 668.56 7.465 48 665.44 7.431 270 663.38 7.408 398 662.50 7.398 658 658.44 7.352 52 647.44 7.230 142 646.75 7.222 238 646.13 7.215 168 645.31 7.206 153 644.69 7.199 203 643.56 7.186 96 642.25 7.172 42 639.06 7.136 82 638.44 7.129 127 637.06 7.114 88 636.31 7.105 116 635.69 7.098 79 333.81 3.728 1000 328.81 3.672 51
in CDCl3
KBr disc
nujol mull
