Benzotrichloride(98-07-7) MS
Product NameBenzotrichloride
CAS98-07-7
Molecular FormulaC7H5Cl3
Molecular Weight195.47
InChIInChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChIKey XEMRAKSQROQPBR-UHFFFAOYSA-N
SmilesC1(C(Cl)(Cl)Cl)=CC=CC=C1
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MassMS-NW-8355 benzylidyne trichloride C7H5Cl3 (Mass of molecular ion: 194)
Source Temperature: 250 °C Sample Temperature: 140 °C Reservoir, 75 eV
36.0 3.3 37.0 1.5 38.0 2.2 39.0 5.0 43.0 2.0 44.0 3.1 49.0 1.1 50.0 3.9 51.0 3.2 61.0 3.9 61.5 3.3 62.0 7.5 62.5 1.1 63.0 10.0 72.0 1.1 73.0 3.6 74.0 1.2 75.0 1.6 79.5 3.6 80.5 2.3 85.0 1.5 86.0 1.8 87.0 2.0 89.0 18.2 90.0 1.4 97.0 2.3 99.0 2.8 123.0 8.6 124.0 7.0 125.0 4.0 126.0 2.3 133.0 2.1 135.0 1.4 159.0 100.0 160.0 7.9 161.0 64.2 162.0 5.0 163.0 10.3 194.0 2.2 196.0 2.1
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C7 H5 Cl3 5.0 mol% in CCl4 benzylidyne trichloride 
Parameter ppm Hz
D(A) 7.893 D(B) 7.373 D(C) 7.348 J(A,A') 2.39 J(A,B) 8.13 J(A,B') 0.53 J(A,C) 1.14 J(A',B) 0.53 J(A',B') 8.13 J(A',C) 1.14 J(B,B') 1.44 J(B,C) 7.45 J(B',C) 7.45 HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)
Hz ppm Int.2379.26 7.931 18 2374.52 7.915 96 2372.86 7.910 600 2370.48 7.902 427 2369.47 7.898 249 2368.62 7.895 254 2367.69 7.892 227 2366.60 7.889 268 2364.64 7.882 573 2363.13 7.877 593 2359.58 7.865 60 2357.91 7.860 18 2356.63 7.855 18 2356.08 7.854 18 2225.85 7.419 11 2222.66 7.409 110 2220.89 7.403 64 2218.72 7.396 167 2216.90 7.390 127 2214.10 7.380 513 2213.50 7.378 623 2211.85 7.373 345 2210.11 7.367 354 2208.44 7.361 626 2207.47 7.358 894 2206.17 7.354 1000 2202.73 7.342 213 2200.99 7.337 125 2196.35 7.321 35 2194.68 7.316 33 2193.23 7.311 13
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1H NMR 89.56 MHz C7 H5 Cl3 0.05 ml : 0.5 ml CDCl3 benzylidyne trichloride Assign. Shift(ppm)
A 7.901 B 7.37
Hz ppm Int.713.19 7.964 405 712.13 7.952 251 710.94 7.939 238 709.50 7.923 479 707.88 7.904 330 705.75 7.881 449 704.75 7.870 332 703.38 7.854 592 701.13 7.829 120 667.69 7.456 125 667.25 7.451 129 666.06 7.438 283 664.94 7.425 258 663.31 7.407 756 662.69 7.400 609 661.13 7.382 443 659.56 7.365 747 658.00 7.348 444 656.63 7.332 1000 655.69 7.322 262 655.31 7.317 254 652.63 7.288 97
in CDCl3
CCl4 solution
liquid film
4880 A,100M,liquid
