4-Chlorophenyl isocyanate(104-12-1) MS
Product Name4-Chlorophenyl isocyanate
CAS104-12-1
Molecular FormulaC7H4ClNO
Molecular Weight153.57
InChIInChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey ADAKRBAJFHTIEW-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C(N=C=O)C=C1
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MassMS-IW-3687 p-chlorophenyl isocyanate C7H4ClNO (Mass of molecular ion: 153)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
28.0 1.0 37.0 4.0 38.0 4.1 39.0 4.4 44.5 3.9 49.0 1.7 50.0 4.4 51.0 2.1 52.0 1.2 61.0 3.6 62.0 6.5 62.5 2.2 63.0 13.9 64.0 6.2 72.0 1.1 73.0 2.6 74.0 2.7 75.0 2.9 76.5 5.0 77.5 1.6 87.0 1.0 88.0 1.7 89.0 6.8 90.0 29.5 91.0 2.1 98.0 3.6 100.0 1.2 124.0 1.1 125.0 39.8 126.0 3.2 127.0 13.0 153.0 100.0 154.0 8.1 155.0 32.5 156.0 2.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H4 Cl N O 0.038 g : 0.5 ml CDCl3 p-chlorophenyl isocyanate 
Assign. Shift(ppm)
A 7.265 B 7.018
Hz ppm Int.665.88 7.436 30 663.50 7.409 40 661.69 7.389 34 661.50 7.387 34 659.06 7.359 75 656.44 7.330 489 654.19 7.305 206 652.44 7.285 63 649.88 7.257 310 649.06 7.248 253 647.56 7.231 1000 644.94 7.202 177 640.63 7.154 40 638.44 7.129 38 636.44 7.107 39 634.00 7.080 181 631.44 7.051 997 629.06 7.024 271 624.81 6.977 210 622.50 6.951 448 619.88 6.922 61 615.63 6.874 30
in CDCl3
KBr disc
liquid film
nujol mull
