2-Chlorobenzotrichloride (2136-89-2) IR1
Product Name2-Chlorobenzotrichloride
CAS2136-89-2
Molecular FormulaC7H4Cl4
Molecular Weight229.92
InChIInChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
InChIKey MFHPYLFZSCSNST-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC=C1C(Cl)(Cl)Cl
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MassMS-NW-1073 alpha,alpha,alpha,2-tetrachlorotoluene C7H4Cl4 (Mass of molecular ion: 228)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 1.3 35.0 1.3 36.0 2.8 37.0 1.7 38.0 1.5 39.0 3.4 43.0 3.5 49.0 1.5 50.0 3.5 51.0 1.5 60.0 2.1 61.0 10.3 62.0 6.8 63.0 4.7 72.0 1.3 73.0 7.7 74.0 1.7 75.0 2.8 78.0 1.2 78.5 2.3 79.0 4.2 79.5 2.0 80.0 2.2 84.0 1.8 85.0 2.1 86.0 2.9 87.0 4.3 88.0 1.7 96.0 2.9 96.5 6.2 97.0 6.2 97.5 6.2 98.0 1.7 98.5 1.9 99.0 2.2 107.0 1.6 109.0 1.3 123.0 22.0 124.0 2.3 125.0 6.9 133.0 2.4 135.0 1.4 157.0 4.1 158.0 7.4 159.0 7.2 160.0 5.4 161.0 3.4 162.0 1.0 176.0 1.6 193.0 100.0 194.0 8.3 195.0 95.7 196.0 8.1 197.0 31.1 198.0 2.6 199.0 3.5 228.0 6.8 229.0 1.2 230.0 8.6 231.0 1.0 232.0 4.1 246.0 5.2 248.0 3.2 316.0 1.1 318.0 1.6
parameter in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C7 H4 Cl4 10 wt% in CCl4 o-chlorobenzylidyne trichloride 
Parameter ppm Hz
D(A) 8.14 D(B) 7.27 D(C) 7.31 D(D) 7.48 J(A,B) 7.43 J(A,C) 1.84 J(A,D) 0.31 J(B,C) 7.06 J(B,D) 1.25 J(C,D) 7.71 SMITH,W.B. ET AL. J.PHYS.CHEM. 74, 812 (1970)
Hz ppm Int.2453.06 8.177 12 2446.69 8.156 516 2444.70 8.149 387 2444.07 8.147 377 2439.74 8.132 624 2437.43 8.125 552 2430.73 8.102 13 2248.78 7.496 451 2247.03 7.490 548 2241.87 7.473 427 2241.25 7.471 458 2239.83 7.466 634 2232.88 7.443 19 2201.97 7.340 193 2199.86 7.333 239 2194.93 7.316 589 2192.79 7.309 547 2187.87 7.293 1000 2185.83 7.286 716 2180.73 7.269 598 2179.12 7.264 518 2173.66 7.246 198 2172.11 7.240 157
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1H NMR 399.65 MHz C7 H4 Cl4 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha,2-tetrachlorotoluene Assign. Shift(ppm)
A 8.151 B 7.510 C *1 7.352 D *1 7.310
Hz ppm Int.3266.24 8.173 41 3262.08 8.163 809 3260.38 8.159 735 3260.01 8.158 656 3257.32 8.151 82 3254.15 8.143 1000 3252.44 8.139 851 3248.17 8.128 31 3006.96 7.524 739 3005.25 7.520 879 3002.93 7.514 92 2999.39 7.506 819 2998.90 7.504 789 2997.56 7.501 933 2950.68 7.384 38 2947.88 7.377 403 2946.04 7.372 459 2943.97 7.367 95 2940.43 7.358 962 2938.60 7.353 883 2932.86 7.339 762 2930.91 7.334 699 2928.59 7.328 802 2926.88 7.324 817 2920.65 7.309 793 2919.07 7.305 796 2913.21 7.290 396 2911.62 7.286 348
in CDCl3
liquid film
4880 A,100M,liquid
