Dichloroacetic acid methyl ester(116-54-1) IR1
Product NameDichloroacetic acid methyl ester
CAS116-54-1
Molecular FormulaC3H4Cl2O2
Molecular Weight142.97
InChIInChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
InChIKey HKMLRUAPIDAGIE-UHFFFAOYSA-N
SmilesC(OC)(=O)C(Cl)Cl
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MassMS-NW-4395 methyl dichloroacetate C3H4Cl2O2 (Mass of molecular ion: 142)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
13.0 1.2 15.0 28.7 27.0 1.0 28.0 2.7 29.0 6.1 31.0 1.5 35.0 1.2 36.0 1.2 41.0 1.5 47.0 3.5 48.0 7.9 49.0 1.9 50.0 2.7 51.0 1.1 59.0 100.0 60.0 2.3 63.0 7.7 65.0 2.4 76.0 4.9 78.0 1.6 79.0 1.4 83.0 41.0 84.0 1.1 85.0 26.4 87.0 4.3 111.0 1.3 113.0 1.1
parameter in CDCl3
-
1H NMR 300 MHz C3 H4 Cl2 O2 10.2 mol% in CDCl3 methyl dichloroacetate 
Parameter ppm Hz
D(A) 5.981 D(B) 3.899
Hz ppm Int.1794.29 5.981 333 1169.69 3.899 1000
in CDCl3
liquid film
