3-Bromobenzonitrile(6952-59-6) IR2
Product Name3-Bromobenzonitrile
CAS6952-59-6
Molecular FormulaC7H4BrN
Molecular Weight182.02
InChIInChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey STXAVEHFKAXGOX-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC(Br)=C1
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MassMS-NW-6225 m-bromobenzonitrile C7H4BrN (Mass of molecular ion: 181)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
26.0 1.0 27.0 2.3 37.0 4.4 38.0 4.8 39.0 2.4 49.0 3.7 50.0 17.8 50.5 3.0 51.0 16.8 52.0 2.9 61.0 1.7 62.0 2.1 63.0 1.8 64.0 1.1 73.0 2.5 74.0 7.7 75.0 24.4 76.0 12.6 77.0 1.1 90.5 3.6 91.5 3.5 99.0 3.0 100.0 2.9 101.0 2.2 102.0 100.0 103.0 8.4 181.0 90.8 182.0 7.8 183.0 86.6 184.0 7.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 Br N 0.036 g : 0.5 ml CDCl3 m-bromobenzonitrile 
Assign. Shift(ppm)
A 7.799 B 7.752 C 7.612 D 7.373
Hz ppm Int.3121.34 7.811 36 3119.14 7.805 468 3118.65 7.804 536 3117.19 7.800 1000 3116.70 7.799 736 3115.60 7.796 662 3115.11 7.795 615 3104.00 7.767 464 3103.03 7.765 532 3102.05 7.762 438 3100.95 7.760 393 3095.95 7.747 504 3094.85 7.744 572 3093.87 7.742 457 3092.90 7.740 440 3047.49 7.626 422 3046.39 7.623 472 3046.02 7.622 517 3044.92 7.619 441 3042.11 7.612 34 3039.79 7.607 518 3038.70 7.604 581 3038.21 7.603 597 3037.23 7.600 457 2954.59 7.393 519 2954.10 7.392 541 2946.41 7.373 906 2938.72 7.354 430 2938.23 7.353 449
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
