o-Toluoyl chloride(933-88-0) MS
Product Nameo-Toluoyl chloride
CAS933-88-0
Molecular FormulaC8H7ClO
Molecular Weight154.59
InChIInChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
InChIKey GPZXFICWCMCQPF-UHFFFAOYSA-N
SmilesC(Cl)(=O)C1=CC=CC=C1C
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MassMS-NW-2936 o-toluoyl chloride C8H7ClO (Mass of molecular ion: 154)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
28.0 1.1 36.0 1.1 37.0 1.0 38.0 1.8 39.0 8.2 41.0 1.7 45.0 1.9 45.5 3.9 50.0 2.9 51.0 3.4 52.0 1.0 59.0 2.1 59.5 1.6 61.0 1.2 62.0 2.7 63.0 7.0 64.0 2.0 65.0 14.7 89.0 5.7 90.0 4.1 91.0 50.7 92.0 4.0 118.0 1.1 119.0 100.0 120.0 8.9 154.0 4.5 156.0 1.4
400 MHz in CDCl3
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 399.65 MHz C8 H7 Cl O 0.03 ml : 0.5 ml CDCl3 o-toluoyl chloride 
Assign. Shift(ppm)
A 8.205 B 7.497 C 7.339 D 7.278 E 2.554
Hz ppm Int.3283.94 8.218 144 3282.47 8.214 143 3275.88 8.197 149 3274.54 8.194 146 3005.37 7.521 74 3003.91 7.517 75 2997.80 7.502 162 2996.46 7.498 158 2990.23 7.483 105 2988.89 7.479 104 2941.41 7.360 74 2940.92 7.359 87 2940.19 7.357 89 2939.58 7.356 76 2933.47 7.341 132 2932.86 7.339 144 2932.13 7.337 136 2926.03 7.322 60 2925.42 7.320 71 2924.80 7.319 69 2924.07 7.317 60 2912.60 7.288 144 2911.87 7.287 155 2911.25 7.285 133 2905.03 7.269 117 2904.30 7.268 129 2903.69 7.266 110 1021.00 2.555 1000
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1H NMR 89.56 MHz C8 H7 Cl O 0.05 ml : 0.5 ml CDCl3 o-toluoyl chloride Assign. Shift(ppm)
A 8.19 B 7.50 C 7.34 D 7.28 E 2.549 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.738.75 8.249 64 737.44 8.235 89 737.06 8.230 89 731.56 8.169 80 731.00 8.163 84 729.25 8.143 124 678.81 7.580 34 673.06 7.516 91 672.06 7.505 49 670.94 7.492 44 669.19 7.472 45 666.06 7.438 185 664.19 7.417 194 662.06 7.393 125 661.69 7.389 117 656.81 7.334 54 655.19 7.316 207 654.63 7.310 247 649.13 7.248 56 648.44 7.241 78 647.69 7.232 69 646.88 7.223 66 646.31 7.217 60 645.69 7.210 61 645.13 7.204 44 228.38 2.551 1000
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1H NMR 300 MHz C8 H7 Cl O 5.1 mol% in CCl4 o-toluoyl chloride Parameter ppm Hz
D(A) 7.233 D(B) 7.437 D(C) 7.298 D(D) 8.172 J(A,B) 7.69 J(A,C) 1.31 J(A,D) 0.42 J(B,C) 7.43 J(B,D) 1.38 J(C,D) 8.07 D(E) 2.560 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2456.25 8.188 65 2455.04 8.183 69 2448.25 8.161 69 2447.05 8.157 73 2239.89 7.466 33 2238.54 7.462 33 2232.42 7.441 83 2230.96 7.437 83 2224.90 7.416 61 2223.49 7.412 59 2197.47 7.325 50 2196.11 7.320 60 2189.48 7.298 62 2188.12 7.294 69 2182.01 7.273 36 2180.65 7.269 38 2174.06 7.247 86 2172.92 7.243 72 2166.49 7.222 65 2165.29 7.218 60 768.02 2.560 1000
in CDCl3
liquid film
