BENZOYL BROMIDE(618-32-6) IR1
Product NameBENZOYL BROMIDE
CAS618-32-6
Molecular FormulaC7H5BrO
Molecular Weight185.02
InChIInChI=1S/C7H5BrO/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChIKey AQIHMSVIAGNIDM-UHFFFAOYSA-N
SmilesC(Br)(=O)C1=CC=CC=C1
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MassMS-NW-3271 benzoyl bromide C7H5BrO (Mass of molecular ion: 184)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 1.5 37.0 2.5 38.0 4.1 38.5 1.6 39.0 2.8 49.0 1.9 50.0 14.6 51.0 26.1 52.0 1.4 52.5 2.5 62.0 1.0 73.0 1.2 74.0 4.8 75.0 3.1 76.0 4.0 77.0 59.3 78.0 4.2 105.0 100.0 106.0 7.7
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C7 H5 Br O 0.04 ml : 0.5 ml CDCl3 benzoyl bromide 
Assign. Shift(ppm)
A 8.037 B 7.658 C 7.488
Hz ppm Int.727.88 8.128 68 725.38 8.100 584 724.94 8.095 252 723.88 8.083 733 723.25 8.076 259 722.19 8.064 347 719.44 8.034 225 717.19 8.008 937 716.69 8.003 338 715.50 7.990 803 714.75 7.981 315 713.06 7.962 37 697.19 7.785 59 695.75 7.769 144 694.19 7.752 93 692.00 7.727 86 689.19 7.696 85 688.25 7.685 387 685.69 7.657 169 683.06 7.627 389 681.44 7.609 598 679.69 7.590 292 678.75 7.579 164 677.06 7.560 570 676.25 7.551 1000 674.81 7.535 390 672.56 7.510 34 672.00 7.504 30 671.13 7.494 356 670.31 7.485 286 669.00 7.470 683 668.19 7.461 587 666.94 7.447 151 666.38 7.441 120 663.81 7.412 152 662.25 7.395 264 661.81 7.390 214 660.25 7.373 197 659.81 7.368 102
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1H NMR 300 MHz C7 H5 Br O 5.0 mol% in CCl4 benzoyl bromide Parameter ppm Hz
D(A) 8.041 D(B) 7.468 D(C) 7.632 J(A,A') 1.95 J(A,B) 8.00 J(A,B') 0.52 J(A,C) 1.27 J(A',B) 0.52 J(A',B') 8.00 J(A',C) 1.27 J(B,B') 1.43 J(B,C) 7.47 J(B',C) 7.47 HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 28, 89 (1968)
Hz ppm Int.2419.19 8.064 115 2417.23 8.057 771 2416.01 8.053 842 2410.82 8.036 283 2408.86 8.030 1000 2407.49 8.025 851 2298.88 7.663 124 2297.59 7.659 227 2296.30 7.654 128 2292.06 7.640 175 2290.16 7.634 538 2288.35 7.628 185 2284.04 7.613 235 2282.74 7.609 410 2281.43 7.605 216 2249.61 7.499 147 2247.75 7.492 728 2246.22 7.487 321 2239.82 7.466 979 2234.05 7.447 206 2232.40 7.441 469 2230.67 7.436 122
in CDCl3
liquid film
