2-Bromobenzonitrile(2042-37-7) IR1
Product Name2-Bromobenzonitrile
CAS2042-37-7
Molecular FormulaC7H4BrN
Molecular Weight182.02
InChIInChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKey AFMPMSCZPVNPEM-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC=C1Br
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MassMS-NW-6333 o-bromobenzonitrile C7H4BrN (Mass of molecular ion: 181)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
26.0 1.3 27.0 3.1 37.0 5.0 38.0 4.8 39.0 4.3 49.0 4.2 50.0 17.1 50.5 3.0 51.0 18.2 52.0 3.2 61.0 1.7 62.0 2.1 63.0 2.0 73.0 2.7 74.0 8.3 75.0 28.0 76.0 14.3 77.0 1.0 79.0 1.1 81.0 1.1 90.5 3.0 91.5 3.1 99.0 3.4 100.0 3.2 101.0 2.3 102.0 91.8 103.0 7.5 181.0 100.0 182.0 7.9 183.0 96.6 184.0 7.5
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C7 H4 Br N 0.043 g : 0.5 ml CDCl3 o-bromobenzonitrile 
Assign. Shift(ppm)
A 7.69 B 7.65 C 7.46 D 7.44 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.694.94 7.760 238 694.38 7.754 295 691.81 7.725 369 690.44 7.710 280 689.94 7.704 371 689.06 7.694 309 687.38 7.676 549 686.50 7.666 458 685.69 7.657 613 685.06 7.650 781 682.63 7.623 788 682.00 7.616 537 679.94 7.593 106 679.06 7.583 191 677.19 7.562 83 676.06 7.549 315 674.13 7.528 163 671.75 7.501 1000 670.50 7.487 971 668.56 7.465 563 666.94 7.447 686 666.00 7.437 644 664.13 7.416 494 663.19 7.405 98 661.69 7.389 837 656.69 7.333 88
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1H NMR 300 MHz C7 H4 Br N in CCl4 o-bromobenzonitrile Parameter ppm Hz
D(A) 7.63 D(B) 7.43 D(C) 7.45 D(D) 7.67 J(A,B) 7.78 J(A,C) 1.33 J(A,D) 0.43 J(B,C) 7.44 J(B,D) 1.59 J(C,D) 7.84 SMITH,W.B. & ROARK,J.L. J.AM.CHEM.SOC. 89, 5018 (1967)
Hz ppm Int.2309.98 7.700 29 2305.86 7.686 329 2303.47 7.678 273 2302.61 7.675 247 2300.35 7.668 246 2298.58 7.662 317 2296.43 7.655 448 2293.89 7.646 344 2291.85 7.639 280 2290.07 7.634 230 2287.97 7.627 264 2287.11 7.624 312 2284.81 7.616 443 2280.60 7.602 51 2277.47 7.592 17 2244.91 7.483 67 2242.72 7.476 150 2237.50 7.458 544 2235.30 7.451 952 2231.67 7.439 1000 2228.22 7.427 731 2226.09 7.420 404 2220.93 7.403 107 2218.67 7.396 56
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
