3-Bromobenzyl bromide (823-78-9) Raman
Product Name3-Bromobenzyl bromide
CAS823-78-9
Molecular FormulaC7H6Br2
Molecular Weight249.93
InChIInChI=1S/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChIKey ZPCJPJQUVRIILS-UHFFFAOYSA-N
SmilesC1(Br)=CC=CC(CBr)=C1
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MassMS-NW-7630 m-bromobenzyl bromide C7H6Br2 (Mass of molecular ion: 248)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
37.0 1.7 38.0 3.8 39.0 8.0 40.0 1.2 43.0 1.7 44.0 4.5 44.5 1.0 45.0 3.3 50.0 4.4 51.0 4.3 61.0 2.4 62.0 6.3 63.0 13.6 64.0 4.5 79.0 1.2 80.0 1.4 81.0 1.2 82.0 1.5 84.0 2.4 84.5 3.2 85.0 2.8 85.5 3.1 86.0 1.4 87.0 1.2 89.0 21.1 90.0 41.5 91.0 3.8 125.0 1.3 143.0 1.0 169.0 100.0 170.0 8.4 171.0 97.1 172.0 7.7 248.0 7.4 249.0 1.4 250.0 14.3 251.0 1.5 252.0 7.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H6 Br2 0.053 g : 0.5 ml CDCl3 m-bromobenzyl bromide 
Assign. Shift(ppm)
A 7.537 B 7.418 C 7.307 D 7.204 E 4.412 J(A,B)=1.8HZ J(A,C)=1.8HZ J(B,C)=1.1HZ J(B,D)=7.9HZ J(C,D)=7.7HZ
Hz ppm Int.3014.40 7.543 159 3013.92 7.542 164 3012.33 7.538 274 3010.62 7.534 165 3010.25 7.533 173 2970.46 7.433 119 2969.36 7.430 125 2968.51 7.428 109 2967.41 7.426 106 2962.52 7.413 133 2961.43 7.411 142 2960.57 7.408 131 2959.47 7.406 125 2926.03 7.322 97 2925.42 7.320 77 2924.93 7.319 115 2924.32 7.318 112 2923.71 7.316 73 2923.22 7.315 94 2918.33 7.303 141 2917.72 7.301 107 2917.24 7.300 153 2916.63 7.298 164 2915.53 7.296 122 2886.11 7.222 205 2878.42 7.203 296 2870.48 7.183 122 1763.43 4.413 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
