Haloperidol(52-86-8) IR2
Product NameHaloperidol
CAS52-86-8
Molecular FormulaC21H23ClFNO2
Molecular Weight375.86
InChIInChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChIKey LNEPOXFFQSENCJ-UHFFFAOYSA-N
SmilesC(C1=CC=C(F)C=C1)(=O)CCCN1CCC(C2=CC=C(Cl)C=C2)(O)CC1
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MassMS-IW-9284 4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone C21H23ClFNO2 (Mass of molecular ion: 375)
Source Temperature: 170 °C Sample Temperature: 180 °C Direct, 75 eV
15.0 1.2 18.0 2.4 27.0 2.3 28.0 5.7 29.0 1.7 30.0 5.7 39.0 1.8 41.0 8.4 42.0 72.2 43.0 7.2 44.0 2.5 48.5 1.6 50.0 1.2 51.0 1.8 53.0 1.2 54.0 2.3 55.0 8.3 56.0 22.2 57.0 4.3 58.0 2.3 60.0 3.6 62.5 1.4 63.0 1.3 68.0 4.0 69.0 3.4 70.0 11.7 71.0 7.9 75.0 4.6 76.0 1.1 77.0 2.2 82.0 4.6 83.0 18.5 84.0 14.6 85.0 1.1 86.0 4.8 94.0 1.2 95.0 15.1 96.0 3.4 97.0 1.1 98.0 7.7 101.0 1.6 102.0 1.5 103.0 1.7 109.0 2.1 111.0 4.3 112.0 5.5 113.0 1.9 115.0 2.4 123.0 35.6 124.0 3.0 125.0 6.3 126.0 1.1 127.0 3.8 128.0 2.5 129.0 4.5 130.0 3.0 131.0 1.0 133.0 1.9 135.0 1.3 137.0 4.7 138.0 2.6 139.0 8.1 140.0 1.0 141.0 2.7 149.0 1.3 151.0 1.4 154.0 1.9 163.0 1.3 164.0 2.7 165.0 16.1 166.0 2.6 167.0 2.3 176.0 4.8 177.0 1.9 189.0 5.7 190.0 2.5 191.0 2.3 192.0 9.7 193.0 1.9 194.0 4.2 196.0 1.0 206.0 27.9 207.0 4.1 208.0 10.0 209.0 2.7 210.0 3.0 211.0 1.0 218.0 1.2 219.0 4.5 220.0 2.8 221.0 2.8 222.0 2.3 224.0 100.0 225.0 13.7 226.0 32.5 227.0 4.5 236.0 1.0 237.0 81.4 238.0 12.4 239.0 26.8 240.0 3.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C21 H23 Cl F N O2 0.040 g : 0.5 ml DMSO-d6 4-(4-(p-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone 
Assign. Shift(ppm)
A 8.085 B *1 7.37 C 7.36 D *1 7.34 E 4.85 F 2.982 G 2.582 J 2.360 K 2.34 L 1.851 M 1.674 N 1.476 J(F-19,A)=5.6HZ J(F-19,C)=9.0HZ
Hz ppm Int.3239.01 8.105 287 3236.82 8.100 114 3233.40 8.091 321 3229.98 8.083 341 3226.56 8.074 122 3224.49 8.069 311 3221.56 8.061 44 2955.57 7.396 68 2953.98 7.392 275 2952.76 7.389 415 2950.56 7.383 148 2947.27 7.375 205 2944.95 7.369 991 2943.85 7.367 838 2939.45 7.356 218 2937.50 7.351 1000 2934.94 7.344 491 2931.03 7.334 152 2928.71 7.329 315 2926.88 7.324 59 1936.40 4.846 500 1198.73 3.000 197 1192.02 2.983 457 1185.18 2.966 217 1037.72 2.597 137 1027.10 2.570 167 950.44 2.379 172 943.60 2.362 463 936.77 2.344 235 932.86 2.335 216 925.42 2.316 39 921.88 2.307 111 920.29 2.303 97 919.92 2.302 97 753.17 1.885 45 746.46 1.868 173 739.75 1.851 254 732.91 1.834 166 726.07 1.817 48 684.81 1.714 65 680.54 1.703 77 671.88 1.682 145 667.97 1.672 147 659.42 1.650 98 655.27 1.640 82 595.09 1.490 213 583.01 1.459 166
in DMSO-d6
KBr disc
nujol mull
