p-Toluoyl chloride(874-60-2) MS
Product Namep-Toluoyl chloride
CAS874-60-2
Molecular FormulaC8H7ClO
Molecular Weight154.59
InChIInChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKey NQUVCRCCRXRJCK-UHFFFAOYSA-N
SmilesC(Cl)(=O)C1=CC=C(C)C=C1
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MassMS-NW-2941 p-toluoyl chloride C8H7ClO (Mass of molecular ion: 154)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
38.0 1.7 39.0 7.1 41.0 1.9 43.0 1.0 45.0 1.9 46.0 3.8 50.0 3.2 51.0 3.2 59.0 1.0 59.5 1.1 61.0 1.0 62.0 2.3 63.0 6.0 64.0 1.7 65.0 13.8 89.0 4.5 90.0 2.4 91.0 44.0 92.0 3.6 119.0 100.0 120.0 8.8 154.0 4.3 156.0 1.4
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C8 H7 Cl O 5.0 mol% in CCl4 p-toluoyl chloride 
Parameter ppm Hz
D(A) 7.245 D(B) 7.947 J(A,A') 1.98 J(A,B) 8.11 J(A,B') 0.51 J(A',B) 0.51 J(A',B') 8.11 J(B,B') 1.97 D(C) 2.44 YAMAMOTO,0. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2390.43 7.968 30 2388.48 7.962 193 2386.52 7.955 72 2381.91 7.940 75 2379.95 7.933 211 2378.00 7.927 33 2179.66 7.266 33 2177.71 7.259 211 2175.76 7.253 75 2171.09 7.237 72 2169.19 7.231 193 2167.19 7.224 30 731.99 2.440 1000
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1H NMR 89.56 MHz C8 H7 Cl O 0.05 ml : 0.5 ml CDCl3 p-toluoyl chloride Assign. Shift(ppm)
A 7.962 B 7.277 C 2.425
Hz ppm Int.720.06 8.040 32 717.81 8.015 290 716.13 7.997 99 711.50 7.945 97 709.50 7.923 388 707.63 7.902 62 657.75 7.345 39 655.88 7.324 264 655.25 7.317 302 654.63 7.310 183 653.88 7.302 111 653.19 7.294 83 649.06 7.248 84 648.56 7.242 96 647.88 7.235 154 647.25 7.228 243 646.56 7.220 203 644.63 7.198 31 217.31 2.427 1000
in CDCl3
liquid film
