alpha-2-Chloroisodurene(1585-16-6) MS
Product Namealpha-2-Chloroisodurene
CAS1585-16-6
Molecular FormulaC10H13Cl
Molecular Weight168.66
InChIInChI=1S/C10H13Cl/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,6H2,1-3H3
InChIKey UNRGEIXQCZHICP-UHFFFAOYSA-N
SmilesC1(C)=CC(C)=CC(C)=C1CCl
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MassMS-NW-7418 2,4,6-trimethylbenzyl chloride C10H13Cl (Mass of molecular ion: 168)
Source Temperature: 220 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 1.3 39.0 3.7 41.0 2.5 50.0 1.1 51.0 3.4 52.0 1.1 53.0 1.6 57.5 1.0 63.0 2.0 64.0 3.2 64.5 1.1 65.0 3.4 77.0 3.8 78.0 1.2 79.0 1.4 91.0 7.7 103.0 1.7 105.0 4.7 115.0 6.1 116.0 2.7 117.0 6.8 118.0 3.3 119.0 1.6 131.0 2.1 132.0 3.0 133.0 100.0 134.0 11.3 168.0 17.2 169.0 2.1 170.0 5.7
parameter in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C10 H13 Cl 0.047 g : 0.5 ml CDCl3 2,4,6-trimethylbenzyl chloride 
Parameter ppm Hz
D(A) 6.852 D(B) 4.633 D(C) 2.376 D(D) 2.251
Hz ppm Int.2055.61 6.852 209 1389.91 4.633 407 712.78 2.376 1000 675.34 2.251 441
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1H NMR 399.65 MHz C10H13Cl 0.038 g : 0.5 ml CDCl3 2,4,6-trimethylbenzyl chloride Assign. Shift(ppm)
A 6.857 B 4.637 C 2.381 D 2.256
Hz ppm Int.2740.97 6.857 248 2692.39 6.735 5 1928.11 4.823 4 1853.76 4.637 492 1014.04 2.537 9 975.47 2.440 10 951.42 2.380 1000 925.54 2.316 6 901.62 2.256 517 887.33 2.220 12 837.77 2.096 9
in CDCl3
KBr disc
4880 A,200 M,powder
