4-Chlorobenzoyl chloride(122-01-0) MS
Product Name4-Chlorobenzoyl chloride
CAS122-01-0
Molecular FormulaC7H4Cl2O
Molecular Weight175.01
InChIInChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKey RKIDDEGICSMIJA-UHFFFAOYSA-N
SmilesC(Cl)(=O)C1=CC=C(Cl)C=C1
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MassMS-NW-3529 p-chlorobenzoyl chloride C7H4Cl2O (Mass of molecular ion: 174)
Source Temperature: 290 °C Sample Temperature: 180 °C Reservoir, 75 eV
36.0 1.3 37.0 2.9 37.5 1.2 38.0 4.1 49.0 1.6 50.0 14.4 51.0 5.0 55.5 1.1 61.0 1.4 69.5 1.7 73.0 2.0 74.0 7.4 75.0 27.0 76.0 7.1 85.0 3.2 87.0 1.0 104.0 1.1 110.0 1.0 111.0 41.0 112.0 3.2 113.0 13.4 139.0 100.0 140.0 7.8 141.0 31.3 142.0 2.6 174.0 5.1 176.0 3.3
parameter in cyclohexane
90 MHz in CDCl3
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1H NMR 300 MHz C7 H4 Cl2 O in cyclohexane p-chlorobenzoyl chloride 
Parameter ppm Hz
D(A) 7.423 D(B) 8.036 J(A,A') 2.3 J(A,B) 8.5 J(A,B') 0.5 J(A',B) 0.5 J(A',B') 8.5 J(B,B') 2.3 MARTIN,J. & DAILEY,B.P. J.CHEM.PHYS. 37, 2594 (1962)
Hz ppm Int.2417.80 8.059 119 2415.37 8.051 901 2413.24 8.044 334 2408.59 8.029 351 2406.44 8.021 999 2404.02 8.013 137 2233.69 7.446 137 2231.27 7.438 1000 2229.11 7.430 351 2224.47 7.415 334 2222.34 7.408 901 2219.90 7.400 119
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1H NMR 89.56 MHz C7 H4 Cl2 O 0.04 ml : 0.5 ml CDCl3 p-chlorobenzoyl chloride Assign. Shift(ppm)
A 8.030 B 7.476
Hz ppm Int.726.94 8.117 75 724.50 8.090 749 722.44 8.067 251 717.69 8.014 266 715.56 7.990 996 713.25 7.964 153 675.88 7.547 132 673.56 7.521 1000 671.38 7.497 287 669.69 7.478 27 666.69 7.445 237 664.56 7.421 737 662.19 7.394 91
in CDCl3
liquid film
