1,1,2-TRICHLOROPROPANE(598-77-6) MS
Product Name1,1,2-TRICHLOROPROPANE
CAS598-77-6
Molecular FormulaC3H5Cl3
Molecular Weight147.43
InChIInChI=1S/C3H5Cl3/c1-2(4)3(5)6/h2-3H,1H3
InChIKey GRSQYISVQKPZCW-UHFFFAOYSA-N
SmilesC(Cl)(Cl)C(Cl)C
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MassMS-NW-0959 1,1,2-trichloropropane C3H5Cl3 (Mass of molecular ion: 146)
Source Temperature: 270 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 2.2 27.0 27.3 35.0 1.4 36.0 1.7 37.0 3.0 38.0 4.2 39.0 17.3 40.0 1.5 41.0 5.0 47.0 1.5 48.0 1.5 49.0 7.4 51.0 2.2 61.0 3.0 62.0 32.6 63.0 100.0 64.0 12.0 65.0 31.1 73.0 1.6 75.0 14.5 76.0 1.7 77.0 4.6 83.0 6.6 85.0 4.2 95.0 1.9 97.0 3.1 99.0 1.3 110.0 1.1 111.0 3.1 113.0 1.7
90 MHz in CDCl3
parameter in CCl4
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1H NMR 89.56 MHz C3 H5 Cl3 0.04 ml : 0.5 ml CDCl3 1,1,2-trichloropropane 
Assign. Shift(ppm)
A 5.854 B 4.344 C 1.689 J(A,B)=3.6HZ J(B,C)=6.5HZ
Hz ppm Int.526.13 5.875 386 522.56 5.835 401 401.00 4.478 37 397.44 4.438 36 394.38 4.404 105 390.81 4.364 102 387.88 4.331 113 384.31 4.292 105 381.44 4.260 44 377.81 4.219 42 154.50 1.726 1000 152.19 1.700 24 147.94 1.652 945 145.69 1.627 24
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1H NMR 300 MHz C3 H5 Cl3 10 vol% in CCl4 1,1,2-trichloropropane Parameter ppm Hz
D(A) 5.83 D(B) 4.32 D(C) 1.69 J(A,B) 3.8 J(A,C) 0.0 J(B,C) 6.6 WHITE,H.F. ANAL.CHEM. 36, 1291 (1964)
Hz ppm Int.1750.91 5.836 330 1747.14 5.824 335 1307.83 4.359 42 1304.03 4.347 43 1301.24 4.337 125 1297.43 4.325 125 1294.64 4.315 129 1290.83 4.303 125 1288.08 4.294 46 1284.27 4.281 43 510.31 1.701 1000 503.71 1.679 984
in CDCl3
liquid film
4880 A,200 M,liquid
