Epichlorohydrin(106-89-8) Raman
Product NameEpichlorohydrin
CAS106-89-8
Molecular FormulaC3H5ClO
Molecular Weight92.52
InChIInChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2
InChIKey BRLQWZUYTZBJKN-UHFFFAOYSA-N
SmilesO1CC1CCl
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MassMS-NW-0864 2-(chloromethyl)oxirane C3H5ClO (Mass of molecular ion: 92)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
14.0 2.0 15.0 7.3 25.0 1.2 26.0 9.6 27.0 47.1 28.0 18.2 29.0 26.9 30.0 2.3 31.0 25.0 36.0 2.1 37.0 1.4 38.0 1.7 39.0 3.3 42.0 8.3 43.0 4.2 48.0 1.1 49.0 26.1 51.0 8.6 57.0 100.0 58.0 3.3 60.0 1.1 61.0 4.2 62.0 16.6 63.0 2.9 64.0 5.5
parameter neat
parameter in benzene
90 MHz in CDCl3
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1H NMR 300 MHz C3 H5 Cl O neat 2-(chloromethyl)oxirane 
Parameter ppm Hz
D(A) 3.20 D(B) 2.84 D(C) 2.65 D(D) *1 3.47 D(E) *1 3.74 J(A,B) 4.0 J(A,C) 2.4 J(A,D) 4.0 J(A,E) 6.6 J(B,C) 5.0 J(B,D) 0.1 J(B,E) 0.6 J(C,D) -0.2 J(C,E) -0.1 J(D,E) -11.7 REILLY,C.A. & SWALEN,J.D. J.CHEM.PHYS. 35, 1522 (1961)
Hz ppm Int.1131.87 3.773 479 1131.41 3.771 482 1125.28 3.751 521 1124.80 3.749 522 1120.16 3.734 643 1119.71 3.732 644 1113.57 3.712 695 1113.12 3.710 696 1048.48 3.495 914 1044.49 3.482 1000 1036.78 3.456 682 1032.79 3.443 756 968.42 3.228 249 966.02 3.220 280 964.44 3.215 497 961.98 3.207 685 960.43 3.201 316 959.44 3.198 310 957.90 3.193 654 955.44 3.185 471 953.85 3.179 248 951.45 3.171 231 856.80 2.856 564 856.34 2.854 565 851.93 2.840 889 847.81 2.826 624 847.35 2.824 618 798.59 2.662 944 796.19 2.654 934 793.58 2.645 812 791.19 2.637 773
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1H NMR 300 MHz C3 H5 Cl O 10 mol% in benzene 2-(chloromethyl)oxirane Parameter ppm Hz
D(A) 2.674 D(B) 2.218 D(C) 2.009 D(D) *1 2.964 D(E) *1 2.962 J(A,B) 3.85 J(A,C) 2.39 J(A,D) 4.75 J(A,E) 6.00 J(B,C) 5.04 J(B,D) 0.06 J(B,E) 0.56 J(C,D) -0.27 J(C,E) -0.35 J(D,E) -11.63 MACDONALD,C.J. & SCHAEFER,T. CAN.J.CHEM. 48, 1033 (1970)
Hz ppm Int.891.67 2.972 871 886.31 2.954 1000 810.55 2.702 86 808.17 2.694 94 806.70 2.689 104 805.14 2.684 148 804.35 2.681 127 802.79 2.676 147 801.35 2.671 157 799.77 2.666 104 798.97 2.663 161 797.44 2.658 82 795.97 2.653 77 793.59 2.645 73 669.92 2.233 228 666.03 2.220 247 664.90 2.216 292 661.04 2.203 251 606.31 2.021 268 603.93 2.013 269 601.27 2.004 235 598.89 1.996 225
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1H NMR 89.56 MHz C3 H5 Cl O 0.04 ml : 0.5 ml CDCl3 2-(chloromethyl)oxirane Assign. Shift(ppm)
A 3.575 B 3.238 C 2.888 D 2.687
Hz ppm Int.323.06 3.608 473 317.75 3.548 1000 298.00 3.328 112 295.56 3.301 115 294.19 3.285 136 293.13 3.274 96 292.25 3.264 85 291.75 3.258 148 290.69 3.246 107 289.88 3.237 84 289.25 3.230 130 288.50 3.222 96 287.44 3.210 64 286.75 3.202 135 286.13 3.195 101 285.00 3.183 65 283.56 3.167 77 281.13 3.140 85 263.25 2.940 200 259.38 2.897 154 258.44 2.886 331 254.56 2.843 234 243.69 2.721 324 241.25 2.694 313 238.88 2.668 204 236.44 2.641 186
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
