Ethyl trichloroacetate(515-84-4) MS
Product NameEthyl trichloroacetate
CAS515-84-4
Molecular FormulaC4H5Cl3O2
Molecular Weight191.44
InChIInChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
InChIKey SJMLNDPIJZBEKY-UHFFFAOYSA-N
SmilesC(OCC)(=O)C(Cl)(Cl)Cl
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MassMS-IW-6144 ethyl trichloroacetate C4H5Cl3O2 (Mass of molecular ion: 190)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.4 26.0 1.8 27.0 21.8 28.0 4.6 29.0 100.0 30.0 5.1 36.0 1.8 43.0 2.8 44.0 2.9 45.0 2.9 47.0 5.7 49.0 2.3 63.0 3.6 65.0 1.2 73.0 1.6 82.0 9.1 83.0 8.7 84.0 5.8 85.0 5.6 86.0 1.0 99.0 1.3 110.0 3.7 111.0 6.3 112.0 2.5 113.0 4.1 117.0 31.1 119.0 30.0 121.0 9.7 123.0 1.0 127.0 1.1 145.0 1.6 147.0 2.3 149.0 1.3 155.0 6.7 157.0 4.3
parameter neat
400 MHz in CDCl3
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1H NMR 300 MHz C4 H5 Cl3 O2 neat ethyl trichloroacetate 
Parameter ppm Hz
D(A) 1.399 D(B) 4.415 J(A,B) 7.11 RATTET,L.S. & GOLDSTEIN,J.H. J.PHYS.CHEM. 73, 4400 (1969)
Hz ppm Int.1335.22 4.451 163 1328.12 4.427 494 1320.99 4.403 502 1313.89 4.380 171 426.77 1.423 507 419.70 1.399 1000 412.60 1.375 491
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1H NMR 399.65 MHz C4 H5 Cl3 O2 0.05 ml : 0.5 ml CDCl3 ethyl trichloroacetate Assign. Shift(ppm)
A 4.439 B 1.419
Hz ppm Int.1785.03 4.467 216 1777.95 4.449 573 1770.75 4.431 590 1763.67 4.414 228 574.46 1.438 598 571.90 1.432 21 567.26 1.420 1000 560.18 1.402 597
in CDCl3
liquid film
4880 A,200 M,liquid
