1,2,3-Tribromopropane(96-11-7) MS
Product Name1,2,3-Tribromopropane
CAS96-11-7
Molecular FormulaC3H5Br3
Molecular Weight280.78
InChIInChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2
InChIKey FHCLGDLYRUPKAM-UHFFFAOYSA-N
SmilesC(Br)C(Br)CBr
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MassMS2016-05354CW 1,2,3-tribromopropane C3H5Br3 (Mass of molecular ion: 278)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
27.0 1.7 28.0 3.1 37.0 1.6 38.0 3.2 39.0 21.4 40.0 1.6 41.0 10.4 79.0 1.3 81.0 1.3 93.0 7.0 95.0 6.6 105.0 2.3 107.0 2.2 119.0 21.4 120.0 1.8 121.0 21.0 122.0 1.7 173.0 1.0 187.0 1.4 199.0 50.6 200.0 2.0 201.0 100.0 202.0 3.5 203.0 47.9 204.0 1.6
90 MHz in CDCl3
parameter in acetonitrile
parameter in CCl4
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1H NMR 89.56 MHz C3 H5 Br3 0.04 ml : 0.5 ml CDCl3 1,2,3-tribromopropane 
Assign. Shift(ppm)
A 4.363 B *1 3.92 C *1 3.87
Hz ppm Int.403.50 4.506 47 399.50 4.461 58 398.44 4.449 64 396.94 4.433 111 394.44 4.405 64 392.31 4.381 272 390.19 4.357 118 388.69 4.340 87 387.00 4.322 110 385.63 4.306 222 381.13 4.256 126 363.38 4.058 68 362.75 4.051 70 358.81 4.007 91 358.31 4.001 76 352.06 3.931 940 350.50 3.914 1000 347.69 3.883 662 343.94 3.841 647 339.63 3.793 109 339.13 3.787 79 333.00 3.719 79 332.38 3.712 81
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1H NMR 300 MHz C3 H5 Br3 8 mol% in acetonitrile 1,2,3-tribromopropane Parameter ppm Hz
D(A) 4.519 D(B) *1 3.979 D(C) *1 3.868 J(A,B) 4.60 J(A,B') 4.60 J(A,C) 6.64 J(A,C') 6.64 J(B,B') -0.40 J(B,C) -11.21 J(B,C') 0.32 J(B',C) 0.32 J(B',C') -11.21 J(C,C') -0.34 ERNST,L. & SCHAEFER,T. CAN.J.CHEM. 51, 565 (1973)
Hz ppm Int.1367.11 4.557 99 1362.48 4.542 200 1360.51 4.535 209 1357.86 4.526 129 1355.88 4.520 443 1353.91 4.513 132 1351.25 4.504 213 1349.27 4.498 240 1344.66 4.482 126 1202.41 4.008 486 1197.79 3.993 451 1191.36 3.971 1000 1186.78 3.956 918 1168.28 3.894 986 1161.64 3.872 914 1157.23 3.857 492 1150.60 3.835 441
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1H NMR 300 MHz C3 H5 Br3 8 mol% in CCl4 1,2,3-tribromopropane Parameter ppm Hz
D(A) 4.322 D(B) *1 3.909 D(C) *1 3.815 J(A,B) 4.25 J(A,B') 4.25 J(A,C) 7.04 J(A,C') 7.04 J(B,B') -0.40 J(B,C) -10.96 J(B,C') 0.37 J(B',C) 0.37 J(B',C') -10.96 J(C,C') -0.38 ERNST,L. & SCHAEFER,T. CAN.J.CHEM. 51, 565 (1973)
Hz ppm Int.1308.11 4.360 93 1303.81 4.346 182 1301.14 4.337 194 1299.52 4.332 124 1296.84 4.323 429 1294.16 4.314 131 1292.58 4.309 186 1289.86 4.300 238 1285.56 4.285 128 1181.21 3.937 430 1176.90 3.923 400 1170.42 3.901 1000 1166.19 3.887 900 1152.33 3.841 982 1145.29 3.818 884 1141.53 3.805 443 1134.50 3.782 379
in CDCl3
Liquid film
