4-Chlorobenzonitrile (623-03-0) MS
Product Name4-Chlorobenzonitrile
CAS623-03-0
Molecular FormulaC7H4ClN
Molecular Weight137.57
InChIInChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKey GJNGXPDXRVXSEH-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C(Cl)C=C1
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MassMS-NW-1391 p-chlorobenzonitrile C7H4ClN (Mass of molecular ion: 137)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 1.2 37.0 2.9 38.0 2.0 39.0 1.0 49.0 2.0 50.0 11.5 50.5 2.1 51.0 7.2 52.0 1.4 61.0 1.2 62.0 1.2 68.5 2.9 73.0 2.7 74.0 4.6 75.0 11.7 76.0 6.5 86.0 1.0 99.0 1.7 100.0 2.1 101.0 2.8 102.0 30.4 103.0 2.6 110.0 2.3 137.0 100.0 138.0 8.0 139.0 32.8 140.0 2.6
90 MHz in CDCl3
parameter in cyclohexane
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1H NMR 89.56 MHz C7 H4 Cl N 0.038 g : 0.5 ml CDCl3 p-chlorobenzonitrile 
Assign. Shift(ppm)
A 7.590 B 7.479
Hz ppm Int.688.13 7.684 40 686.69 7.668 339 685.88 7.659 190 684.31 7.641 144 683.00 7.627 24 680.19 7.595 207 677.81 7.569 1000 676.31 7.552 276 673.25 7.518 263 671.75 7.501 962 669.38 7.475 221 665.25 7.428 138 663.63 7.410 198 662.88 7.402 341 661.38 7.385 45 146.13 1.632 41
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1H NMR 300 MHz C7 H4 Cl N in cyclohexane p-chlorobenzonitrile Parameter ppm Hz
D(A) 7.369 D(B) 7.469 J(A,A') 2.1 J(A,B) 8.4 J(A,B') 0.4 J(A',B) 0.4 J(A',B') 8.4 J(B,B') 2.1 MARTIN,J. & DAILEY,B.P. J.CHEM.PHYS. 37, 2594 (1962)
Hz ppm Int.2247.78 7.493 77 2245.67 7.486 544 2243.72 7.479 217 2238.95 7.463 294 2236.93 7.456 1000 2234.89 7.450 167 2216.52 7.388 167 2214.47 7.382 1000 2212.46 7.375 294 2207.68 7.359 217 2205.73 7.352 544 2203.62 7.345 77
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
