1,1-Dichloroacetone(513-88-2) IR1
Product Name1,1-Dichloroacetone
CAS513-88-2
Molecular FormulaC3H4Cl2O
Molecular Weight126.97
InChIInChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3
InChIKey CSVFWMMPUJDVKH-UHFFFAOYSA-N
SmilesC(Cl)(Cl)C(=O)C
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MassMS-IW-6297 1,1-dichloroacetone C3H4Cl2O (Mass of molecular ion: 126)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 12.1 26.0 2.2 27.0 8.4 28.0 1.0 36.0 1.1 42.0 3.2 43.0 100.0 44.0 3.5 47.0 1.6 48.0 2.8 49.0 1.8 63.0 5.8 65.0 1.8 76.0 1.8 83.0 6.0 85.0 3.9 91.0 3.2 93.0 1.0
parameter in CDCl3
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1H NMR 300 MHz C3 H4 Cl2 O 0.04 ml : 0.5 ml CDCl3 1,1-dichloroacetone 
Parameter ppm Hz
D(A) 5.799 D(B) 2.450 J(A,B) 0.3
Hz ppm Int.1739.69 5.799 291 735.03 2.450 1000
in CDCl3
liquid film
