Chlorobenzene(108-90-7) IR1
Product NameChlorobenzene
CAS108-90-7
Molecular FormulaC6H5Cl
Molecular Weight112.56
InChIInChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChIKey MVPPADPHJFYWMZ-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC=C1
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MassMS-NW-5495 chlorobenzene C6H5Cl (Mass of molecular ion: 112)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 1.2 37.0 2.5 38.0 6.2 39.0 1.7 49.0 1.9 50.0 12.3 51.0 16.0 52.0 1.5 56.0 3.3 57.0 1.0 73.0 2.3 74.0 5.2 75.0 5.3 76.0 4.3 77.0 52.0 78.0 3.5 112.0 100.0 113.0 6.8 114.0 31.8 115.0 2.2
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H5 Cl 5.0 mol% in CCl4 chlorobenzene 
Parameter ppm Hz
D(A) 7.279 D(B) 7.225 D(C) 7.162 J(A,A') 2.27 J(A,B) 8.05 J(A,B') 0.44 J(A,C) 1.17 J(A',B) 0.44 J(A',B') 8.05 J(A',C) 1.17 J(B,B') 1.70 J(B,C) 7.46 J(B',C) 7.46 HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)
Hz ppm Int.2189.82 7.299 299 2188.10 7.294 500 2185.79 7.286 185 2182.09 7.274 503 2181.08 7.270 787 2180.42 7.268 771 2179.78 7.266 970 2177.21 7.257 196 2175.76 7.253 377 2174.35 7.248 517 2172.04 7.240 163 2170.13 7.234 198 2168.36 7.228 653 2167.57 7.225 1000 2165.81 7.219 340 2161.58 7.205 271 2160.07 7.200 474 2159.22 7.197 292 2157.23 7.191 85 2155.70 7.186 288 2154.00 7.180 472 2152.39 7.175 217 2150.01 7.167 159 2147.09 7.157 380 2143.95 7.146 80 2141.64 7.139 75 2140.28 7.134 111 2138.66 7.129 60
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1H NMR 89.56 MHz C6 H5 Cl 0.04 ml : 0.5 ml CDCl3 chlorobenzene Assign. Shift(ppm)
A 7.43 to 7.14
Hz ppm Int.662.19 7.394 45 659.81 7.368 83 659.19 7.361 119 658.44 7.352 91 657.19 7.338 111 656.13 7.327 139 654.94 7.313 334 653.00 7.292 851 652.50 7.286 568 651.88 7.279 723 651.31 7.273 1000 650.31 7.262 452 649.25 7.250 180 648.25 7.239 366 646.38 7.218 191 645.75 7.211 113 645.31 7.206 87 643.94 7.191 115 643.25 7.183 144 642.31 7.172 61 641.44 7.163 33
in CDCl3
CCl4 solution
liquid film
4880 A,100M,liquid
