4-Nitrobenzoyl chloride(122-04-3) Raman
Product Name4-Nitrobenzoyl chloride
CAS122-04-3
Molecular FormulaC7H4ClNO3
Molecular Weight185.56
InChIInChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChIKey SKDHHIUENRGTHK-UHFFFAOYSA-N
SmilesC(Cl)(=O)C1=CC=C([N+]([O-])=O)C=C1
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MassMS-IW-3407 p-nitrobenzoyl chloride C7H4ClNO3 (Mass of molecular ion: 185)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
28.0 1.2 30.0 1.5 37.0 1.7 38.0 2.5 49.0 1.0 50.0 13.9 51.0 1.6 62.0 1.0 63.0 1.8 64.0 2.3 73.0 1.8 74.0 7.3 75.0 16.5 76.0 18.5 77.0 1.3 92.0 7.5 103.0 2.9 104.0 26.1 105.0 2.0 111.0 3.0 113.0 1.0 120.0 4.0 139.0 1.2 150.0 100.0 151.0 8.2
parameter in acetone
400 MHz in CDCl3
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1H NMR 300 MHz C7 H4 Cl N O3 15 mol% in acetone p-nitrobenzoyl chloride 
Parameter ppm Hz
D(A) 8.36 D(B) 8.42 J(A,A') 2.5 J(A,B) 8.7 J(A,B') 0.3 J(A',B) 0.3 J(A',B') 8.7 J(B,B') 2.1 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
Hz ppm Int.2533.66 8.446 51 2531.56 8.439 371 2529.43 8.431 155 2524.69 8.416 251 2522.50 8.408 1000 2520.45 8.401 184 2513.55 8.378 184 2511.50 8.372 1000 2509.31 8.364 251 2504.57 8.349 155 2502.44 8.341 370 2500.34 8.334 51
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1H NMR 399.65 MHz C7 H4 Cl N O3 saturated in CDCl3 p-nitrobenzoyl chloride Assign. Shift(ppm)
A 8.344 B 8.295
Hz ppm Int.3340.58 8.359 401 3338.26 8.353 178 3333.62 8.342 270 3331.42 8.336 926 3329.47 8.331 219 3321.04 8.310 229 3319.09 8.305 1000 3316.77 8.300 316 3315.67 8.297 78 3312.13 8.288 209 3310.55 8.284 288 3309.94 8.283 461 3307.98 8.278 107
in CDCl3
CCl4 solution
4880 A,200 M,powder
