4-Bromochlorobenzene(106-39-8) IR2
Product Name4-Bromochlorobenzene
CAS106-39-8
Molecular FormulaC6H4BrCl
Molecular Weight191.45
InChIInChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
InChIKey NHDODQWIKUYWMW-UHFFFAOYSA-N
SmilesC1(Br)=CC=C(Cl)C=C1
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MassMS-NW-2079 p-bromochlorobenzene C6H4BrCl (Mass of molecular ion: 190)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
36.0 1.0 37.0 4.4 38.0 5.4 49.0 3.4 50.0 22.2 51.0 6.1 55.0 2.8 56.0 1.0 61.0 1.6 73.0 4.1 74.0 15.4 75.0 42.6 76.0 8.9 77.0 1.4 78.0 1.3 84.0 1.7 85.0 3.3 87.0 1.0 95.0 3.5 96.0 4.1 97.0 1.0 110.0 1.5 111.0 71.1 112.0 5.1 113.0 22.7 114.0 1.5 155.0 1.3 157.0 1.2 190.0 75.3 191.0 5.3 192.0 100.0 193.0 6.6 194.0 23.9 195.0 1.7
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 Br Cl 10 mol% in TMS p-bromochlorobenzene 
Parameter ppm Hz
D(A) 7.284 D(B) 7.071 J(A,A') 2.47 J(A,B) 8.54 J(A,B') 0.33 J(A',B) 0.33 J(A',B') 8.54 J(B,B') 2.49 CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
Hz ppm Int.2192.73 7.309 81 2189.87 7.300 745 2187.82 7.293 267 2183.19 7.277 308 2181.11 7.270 1000 2178.29 7.261 122 2128.21 7.094 122 2125.39 7.085 1000 2123.31 7.078 308 2118.68 7.062 267 2116.63 7.055 745 2113.78 7.046 81
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1H NMR 89.56 MHz C6 H4 Br Cl 0.047 g : 0.5 ml CDCl3 p-bromochlorobenzene Assign. Shift(ppm)
A 7.39 B 7.21
Hz ppm Int.670.88 7.491 43 668.50 7.465 506 668.00 7.459 241 666.19 7.439 183 661.88 7.391 251 659.56 7.365 1000 657.13 7.338 197 656.19 7.327 29 650.31 7.262 187 647.94 7.235 989 645.63 7.209 258 641.31 7.161 185 639.50 7.141 324 639.00 7.135 457 636.56 7.108 44
in CDCl3
KBr disc
nujol mull
4880 A,100M,powder
