1,2-Dibromopropane(78-75-1) MS
Product Name1,2-Dibromopropane
CAS78-75-1
Molecular FormulaC3H6Br2
Molecular Weight201.89
InChIInChI=1S/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3
InChIKey XFNJYAKDBJUJAJ-UHFFFAOYSA-N
SmilesC(Br)C(Br)C
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MassMS-NW-0820 1,2-dibromopropane C3H6Br2 (Mass of molecular ion: 200)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 2.3 27.0 7.2 37.0 2.7 38.0 5.5 39.0 28.7 40.0 3.1 41.0 77.1 42.0 5.7 78.0 1.2 79.0 1.9 80.0 1.6 81.0 1.9 82.0 1.5 93.0 4.9 95.0 4.8 105.0 2.7 107.0 4.7 109.0 2.2 121.0 100.0 122.0 3.5 123.0 98.0 124.0 3.3 202.0 1.6
parameter in DMSO-d6
parameter in CCl4
90 MHz in CDCl3
parameter in acetonitrile
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1H NMR 300 MHz C3 H6 Br2 17.0 mol% in DMSO 1,2-dibromopropane 
Parameter ppm Hz
D(A) 1.68 D(B) 4.34 D(C) 3.85 D(D) 3.14 J(A,B) 6.45 J(A,C) 0.10 J(A,D) 0.0 J(B,C) 4.82 J(B,D) 8.03 J(C,D) -10.09 FINEGOLD,H. J.CHEM.PHYS. 41, 1808 (1964)
Hz ppm Int.1318.21 4.394 20 1313.38 4.378 27 1311.78 4.373 64 1310.23 4.367 29 1306.96 4.357 73 1305.36 4.351 94 1303.76 4.346 73 1300.51 4.335 76 1298.94 4.330 98 1297.31 4.324 73 1294.04 4.313 32 1292.51 4.308 72 1290.89 4.303 29 1286.06 4.287 24 1162.54 3.875 161 1157.74 3.859 152 1152.46 3.842 177 1147.66 3.826 166 950.91 3.170 179 942.86 3.143 180 940.83 3.136 173 932.80 3.109 156 507.21 1.691 1000 500.78 1.669 984
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1H NMR 300 MHz C3 H6 Br2 23.1 mol% in CCl4 1,2-dibromopropane Parameter ppm Hz
D(A) 1.83 D(B) 4.14 D(C) 3.81 D(D) 3.47 J(A,B) 6.39 J(A,C) 0.55 J(A,D) -0.15 J(B,C) 4.03 J(B,D) 10.65 J(C,D) -9.63 FINEGOLD,H. J.CHEM.PHYS. 41, 1808 (1964)
Hz ppm Int.1259.15 4.197 29 1255.10 4.184 33 1252.76 4.176 86 1248.69 4.162 117 1246.39 4.155 91 1244.47 4.148 43 1242.24 4.141 171 1240.00 4.133 40 1238.10 4.127 106 1235.78 4.119 122 1231.71 4.106 105 1229.37 4.098 36 1225.35 4.084 36 1150.24 3.834 131 1149.80 3.833 131 1146.22 3.821 123 1145.78 3.819 122 1140.62 3.802 158 1140.17 3.801 160 1136.59 3.789 146 1136.15 3.787 146 1050.79 3.503 262 1041.12 3.470 248 1040.16 3.467 264 1030.51 3.435 195 552.34 1.841 1000 552.03 1.840 1000 545.98 1.820 986 545.64 1.819 982
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1H NMR 89.56 MHz C3 H6 Br2 0.04 ml : 0.5 ml CDCl3 1,2-dibromopropane Assign. Shift(ppm)
A 4.242 B *1 3.842 C *1 3.570 D 1.825 J(A,B)=4.3HZ J(A,C)=10.1HZ J(A,D)=6.5HZ J(B,C)=-10.0HZ J(B,D)=0.4HZ
Hz ppm Int.391.69 4.374 66 388.19 4.335 41 387.44 4.327 79 385.13 4.301 69 383.94 4.287 41 381.56 4.261 106 380.94 4.254 90 378.75 4.230 32 377.31 4.213 107 375.06 4.188 104 374.56 4.183 44 370.81 4.141 115 368.69 4.117 40 364.44 4.070 49 353.06 3.943 94 352.63 3.938 95 348.81 3.895 86 348.44 3.891 80 343.13 3.832 201 342.69 3.827 203 338.88 3.784 169 338.44 3.779 162 327.31 3.655 463 317.25 3.543 496 307.25 3.431 172 166.88 1.864 979 166.44 1.859 1000 164.63 1.839 43 160.31 1.790 956 159.94 1.786 925
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1H NMR 300 MHz C3 H6 Br2 12.6 mol% in acetonitrile 1,2-dibromopropane Parameter ppm Hz
D(A) 1.77 D(B) 4.33 D(C) 3.86 D(D) 3.67 J(A,B) 6.31 J(A,C) 0.30 J(A,D) 0.0 J(B,C) 4.53 J(B,D) 8.75 J(C,D) -10.09 FINEGOLD,H. J.CHEM.PHYS. 41, 1808 (1964)
Hz ppm Int.1315.28 4.384 22 1310.72 4.369 27 1308.96 4.363 68 1306.53 4.355 29 1304.42 4.348 75 1302.66 4.342 78 1300.23 4.334 78 1298.13 4.327 77 1295.70 4.319 87 1293.94 4.313 79 1291.83 4.306 30 1289.38 4.298 80 1287.65 4.292 29 1283.11 4.277 27 1165.75 3.886 123 1161.19 3.871 116 1155.64 3.852 177 1151.13 3.837 164 1109.87 3.700 235 1101.15 3.670 225 1099.81 3.666 180 1091.06 3.637 152 534.15 1.780 1000 527.86 1.760 984
in CDCl3
liquid film
4880 A,200 M,liquid
