3-Chlorobenzonitrile(766-84-7) MS
Product Name3-Chlorobenzonitrile
CAS766-84-7
Molecular FormulaC7H4ClN
Molecular Weight137.57
InChIInChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey WBUOVKBZJOIOAE-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC(Cl)=C1
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MassMS-NW-7143 m-chlorobenzonitrile C7H4ClN (Mass of molecular ion: 137)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 1.5 28.0 1.0 37.0 3.7 38.0 2.8 39.0 1.8 49.0 2.9 50.0 13.9 50.5 2.7 51.0 9.3 52.0 2.0 60.0 1.1 61.0 1.4 62.0 1.7 63.0 1.1 68.5 3.6 69.5 1.1 73.0 2.9 74.0 5.3 75.0 14.6 76.0 7.8 84.0 1.0 86.0 1.1 99.0 2.1 100.0 2.7 101.0 3.2 102.0 33.2 103.0 2.6 110.0 2.6 137.0 100.0 138.0 8.3 139.0 32.3 140.0 2.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 Cl N 0.040 g : 0.5 ml CDCl3 m-chlorobenzonitrile 
Assign. Shift(ppm)
A 7.641 B 7.597 C 7.566 D 7.444
Hz ppm Int.3056.03 7.647 526 3055.54 7.646 536 3053.96 7.642 1000 3052.37 7.638 711 3042.36 7.613 449 3041.14 7.610 513 3040.16 7.608 374 3039.06 7.605 366 3034.18 7.593 513 3033.08 7.590 664 3032.10 7.587 500 3031.01 7.585 541 3029.54 7.581 466 3028.32 7.578 613 3026.86 7.574 398 3024.29 7.568 51 3021.73 7.561 646 3020.51 7.558 766 3019.04 7.555 456 2982.06 7.462 692 2981.57 7.461 633 2973.88 7.442 975 2966.19 7.422 415
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
