3-BROMO-1,2-PROPANEDIOL(4704-77-2) MS
Product Name3-BROMO-1,2-PROPANEDIOL
CAS4704-77-2
Molecular FormulaC3H7BrO2
Molecular Weight154.99
InChIInChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
InChIKey SIBFQOUHOCRXDL-UHFFFAOYSA-N
SmilesC(O)C(O)CBr
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MassMS-NW-6104 3-bromo-1,2-propanediol C3H7BrO2 (Mass of molecular ion: 154)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 2.5 15.0 22.8 18.0 1.9 19.0 7.1 26.0 3.0 27.0 13.3 28.0 1.9 29.0 14.6 30.0 1.8 31.0 33.6 32.0 1.5 39.0 2.4 41.0 2.2 42.0 5.2 43.0 66.9 44.0 100.0 45.0 20.3 55.0 1.5 57.0 5.0 58.0 1.1 60.0 2.3 61.0 40.7 62.0 1.1 74.0 7.9 79.0 1.1 80.0 1.5 81.0 1.1 82.0 1.5 93.0 2.1 95.0 1.9 106.0 1.3 107.0 1.1 108.0 1.4 122.0 3.4 123.0 35.0 124.0 4.8 125.0 34.0 126.0 1.6 179.0 1.8 181.0 2.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C3 H7 Br O2 0.05 ml : 0.5 ml DMSO-d6 3-bromo-1,2-propanediol 
Assign. Shift(ppm)
A 4.87 B 3.643 C *1 3.543 D *2 3.42 E *1 3.39 F *2 3.369 J(B,C)=4.4 Hz J(B,D)=5.7Hz J(B,E)=5.6 HZ J(B,F)=6.0 Hz J(C,E)=-10.2 Hz J(D,F)=-11.0 Hz
Hz ppm Int.1958.13 4.900 31 1948.00 4.875 1000 1468.38 3.675 56 1463.87 3.663 102 1462.65 3.660 146 1457.89 3.648 212 1452.64 3.635 179 1447.02 3.621 88 1424.07 3.564 271 1419.68 3.553 220 1413.94 3.538 381 1409.55 3.527 323 1376.46 3.445 189 1370.85 3.431 435 1365.48 3.417 548 1360.47 3.405 559 1354.86 3.391 259 1352.78 3.385 429 1350.71 3.380 120 1346.68 3.370 386 1341.80 3.358 190 1335.69 3.343 167
in DMSO-d6
liquid film
