Allyl chloride(107-05-1) MS
Product NameAllyl chloride
CAS107-05-1
Molecular FormulaC3H5Cl
Molecular Weight76.52
InChIInChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
InChIKey OSDWBNJEKMUWAV-UHFFFAOYSA-N
SmilesC=CCCl
-
MassMS-NW-2180 3-chloropropene C3H5Cl (Mass of molecular ion: 76)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 2.0 18.0 1.1 26.0 2.5 27.0 6.4 36.0 1.1 37.0 4.3 38.0 6.3 39.0 46.1 40.0 9.0 41.0 100.0 42.0 3.8 49.0 3.0 51.0 1.0 75.0 3.1 76.0 25.3 77.0 1.7 78.0 8.0
90 MHz in CDCl3
parameter in CDCl3
-
1H NMR 89.56 MHz C3 H5 Cl 0.04 ml : 0.5 ml CDCl3 3-chloropropene 
Assign. Shift(ppm)
A 5.958 B 5.34 C 5.22 D 4.051
Hz ppm Int.556.31 6.212 108 549.75 6.139 162 546.50 6.103 136 543.38 6.068 122 539.94 6.029 229 539.44 6.024 193 533.69 5.960 189 532.88 5.950 275 529.63 5.914 229 526.56 5.880 206 523.13 5.842 343 516.88 5.772 278 488.31 5.453 198 487.06 5.439 506 485.63 5.423 594 484.38 5.409 276 472.75 5.279 268 471.94 5.270 556 471.19 5.262 456 470.44 5.253 542 468.94 5.237 326 467.56 5.221 163 463.06 5.171 172 462.19 5.161 363 461.50 5.153 278 460.69 5.144 347 459.88 5.135 185 366.81 4.096 801 366.06 4.088 1000 365.69 4.084 842 364.81 4.074 743 360.50 4.026 657 359.63 4.016 902 358.38 4.002 774
-
1H NMR 300 MHz C3 H5 Cl 10 vol% in CCl4 3-chloropropene Parameter ppm Hz
D(A) 5.929 D(B) 5.160 D(C) 5.312 D(D) 3.985 J(A,B) 10.11 J(A,C) 16.92 J(A,D) 6.46 J(B,C) 1.27 J(B,D) -0.93 J(C,D) -1.38 BOTHNER-BY,A.A. & GUENTHER,H. DICS.FAR.SOC. 34, 127 (1962)
Hz ppm Int.1799.18 5.997 127 1792.74 5.976 257 1789.10 5.964 143 1786.29 5.954 138 1782.61 5.942 353 1775.87 5.920 377 1772.19 5.907 172 1769.40 5.898 165 1765.75 5.886 334 1759.32 5.864 173 1603.68 5.346 199 1602.35 5.341 520 1601.03 5.337 532 1599.72 5.332 213 1586.75 5.289 169 1585.44 5.285 434 1584.11 5.280 443 1582.78 5.276 176 1554.44 5.181 233 1553.51 5.178 468 1552.37 5.175 461 1551.43 5.171 224 1544.36 5.148 213 1543.43 5.145 427 1542.28 5.141 422 1541.35 5.138 208 1199.82 3.999 744 1198.80 3.996 1000 1197.60 3.992 746 1193.39 3.978 733 1192.34 3.974 985 1191.15 3.970 720
in CDCl3
CCl4 solution
liquid film
4880 A,100M,powder
