3-Chloropropionic acid(107-94-8) MS
Product Name3-Chloropropionic acid
CAS107-94-8
Molecular FormulaC3H5ClO2
Molecular Weight108.52
InChIInChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
InChIKey QEYMMOKECZBKAC-UHFFFAOYSA-N
SmilesC(O)(=O)CCCl
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MassMS-NW-4618 3-chloropropionic acid C3H5ClO2 (Mass of molecular ion: 108)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.0 18.0 1.0 25.0 1.5 26.0 10.3 27.0 36.7 28.0 34.0 29.0 6.6 31.0 1.5 35.0 1.0 36.0 4.7 38.0 1.5 42.0 4.1 43.0 2.4 44.0 1.4 45.0 22.6 46.0 2.0 49.0 4.9 51.0 1.6 55.0 12.3 61.0 1.5 62.0 4.9 63.0 12.1 64.0 2.5 65.0 3.9 72.0 5.4 73.0 100.0 74.0 3.5 89.0 1.0 91.0 2.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C3 H5 Cl O2 0.044 g : 0.5 ml CDCl3 3-chloropropionic acid 
Assign. Shift(ppm)
A 11.80 B 3.76 C 2.87
Hz ppm Int.1060.85 11.846 39 1057.20 11.805 358 343.88 3.840 368 343.33 3.834 350 337.22 3.766 776 336.74 3.760 968 333.25 3.721 32 332.86 3.717 34 330.63 3.692 557 263.51 2.943 545 261.44 2.920 40 261.13 2.916 39 259.70 2.900 63 257.00 2.870 1000 254.54 2.843 40 253.19 2.828 32 250.42 2.797 379 249.94 2.791 340
in CDCl3
CCl4 solution
KBr disc
liquid film
nujol mull
4880 A,200 M,powder
