3-BROMOCHLOROBENZENE(108-37-2) MS
Product Name3-BROMOCHLOROBENZENE
CAS108-37-2
Molecular FormulaC6H4BrCl
Molecular Weight191.45
InChIInChI=1S/C6H4BrCl/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey JRGGUPZKKTVKOV-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC(Cl)=C1
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MassMS-NW-0872 m-bromochlorobenzene C6H4BrCl (Mass of molecular ion: 190)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 1.9 36.0 1.2 37.0 5.5 37.5 1.3 38.0 6.2 39.0 1.0 49.0 5.0 50.0 27.0 51.0 7.3 55.0 4.8 56.0 1.5 61.0 2.1 62.0 1.1 72.0 1.0 73.0 5.7 74.0 19.8 75.0 51.1 76.0 11.3 77.0 2.3 78.0 2.2 79.0 1.0 84.0 2.7 85.0 4.3 86.0 1.1 87.0 1.3 95.0 5.3 96.0 6.7 97.0 1.6 110.0 2.1 111.0 93.3 112.0 6.9 113.0 29.9 114.0 2.0 155.0 1.8 157.0 1.5 190.0 75.5 191.0 5.2 192.0 100.0 193.0 6.8 194.0 23.4 195.0 1.6
parameter in TMS
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Br Cl 10 mol% in TMS m-bromochlorobenzene 
Parameter ppm Hz
D(A) 7.420 D(B) 7.136 D(C) 6.976 D(D) 7.247 J(A,B) 1.96 J(A,C) 0.36 J(A,D) 1.87 J(B,C) 8.06 J(B,D) 0.95 J(C,D) 8.06 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
Hz ppm Int.2227.89 7.426 506 2226.03 7.420 1000 2224.16 7.414 561 2179.72 7.266 327 2178.70 7.262 376 2177.88 7.260 348 2176.86 7.256 316 2171.72 7.239 391 2170.70 7.236 459 2169.89 7.233 421 2168.87 7.230 389 2146.61 7.155 302 2145.60 7.152 336 2144.69 7.149 320 2143.68 7.146 293 2138.56 7.129 439 2137.55 7.125 447 2136.64 7.122 465 2135.63 7.119 387 2100.29 7.001 622 2092.27 6.974 936 2084.25 6.947 368
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1H NMR 89.56 MHz C6 H4 Br Cl 0.04 ml : 0.5 ml CDCl3 m-bromochlorobenzene Assign. Shift(ppm)
A 7.499 B 7.372 C 7.278 D 7.161
Hz ppm Int.674.06 7.527 313 673.38 7.519 316 672.25 7.507 875 671.69 7.500 826 670.25 7.484 626 669.81 7.479 589 667.63 7.455 43 665.88 7.436 325 664.06 7.415 508 662.81 7.401 46 662.13 7.394 225 661.38 7.385 52 658.69 7.355 412 656.81 7.334 831 655.44 7.319 472 655.00 7.314 605 653.44 7.297 292 651.63 7.276 40 649.31 7.251 799 647.56 7.231 1000 646.19 7.216 187 645.25 7.205 950 644.56 7.197 891 638.06 7.125 413 637.44 7.118 484 636.75 7.110 211 630.06 7.036 157 629.63 7.031 155
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
