Allyl bromide(106-95-6) ESR
Product NameAllyl bromide
CAS106-95-6
Molecular FormulaC3H5Br
Molecular Weight120.98
InChIInChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2
InChIKey BHELZAPQIKSEDF-UHFFFAOYSA-N
SmilesC=CCBr
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MassMS-NW-3528 3-bromo-1-propene C3H5Br (Mass of molecular ion: 120)
Source Temperature: 290 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.8 26.0 2.1 27.0 2.8 37.0 2.9 38.0 5.7 39.0 46.7 40.0 5.2 41.0 100.0 42.0 3.5 120.0 8.0 122.0 8.2
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C3 H5 Br 10 vol% in CCl4 3-bromo-1-propene 
Parameter ppm Hz
D(A) 5.994 D(B) 5.113 D(C) 5.286 D(D) 3.873 J(A,B) 9.97 J(A,C) 16.79 J(A,D) 7.27 J(B,C) 1.20 J(B,D) -0.59 J(C,D) -1.21 BOTHNER-BY,A.A. & GUENTHER,H. DISC.FAR.SOC. 34, 127 (1962)
Hz ppm Int.1819.29 6.064 130 1812.03 6.040 264 1809.37 6.031 146 1804.79 6.016 146 1802.14 6.007 356 1795.21 5.984 377 1792.57 5.975 174 1787.99 5.960 166 1785.33 5.951 332 1778.06 5.927 172 1595.66 5.319 211 1594.47 5.315 534 1593.28 5.311 544 1592.10 5.307 221 1578.86 5.263 182 1577.70 5.259 457 1576.49 5.255 463 1575.32 5.251 190 1539.34 5.131 483 1538.80 5.129 506 1538.23 5.127 466 1529.39 5.098 445 1528.85 5.096 469 1528.29 5.094 434 1165.81 3.886 1000 1165.22 3.884 999 1158.56 3.862 969 1157.96 3.860 966
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1H NMR 89.56 MHz C3 H5 Br 0.04 ml : 0.5 ml CDCl3 3-bromo-1-propene Assign. Shift(ppm)
A 6.015 B 5.30 C 5.15 D 3.934 J(A,B)=16.8HZ. J(A,C)=9.7HZ. J(A,D)=7.2HZ.
Hz ppm Int.562.13 6.277 113 554.88 6.196 198 552.38 6.168 140 547.75 6.117 126 545.25 6.089 371 538.06 6.008 448 535.56 5.980 232 530.94 5.929 210 528.31 5.899 384 521.25 5.821 267 485.13 5.417 201 484.06 5.405 468 482.69 5.390 608 481.63 5.378 296 468.31 5.230 143 467.25 5.218 338 465.81 5.202 810 464.88 5.191 512 464.44 5.186 507 456.06 5.093 384 455.25 5.084 309 454.69 5.077 392 356.50 3.981 903 356.13 3.977 1000 355.56 3.971 964 355.06 3.965 868 349.38 3.902 792 348.88 3.896 895 348.38 3.890 914 347.81 3.884 811
in CDCl3
liquid film
REACTION WITH NA AT 77K
