3,3'-DICHLOROPIVALIC ACID(67329-11-7) MS
Product Name3,3'-DICHLOROPIVALIC ACID
CAS67329-11-7
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02
InChIInChI=1S/C5H8Cl2O2/c1-5(2-6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)
InChIKey DDSPBKFTRPWDLI-UHFFFAOYSA-N
SmilesC(O)(=O)C(CCl)(C)CCl
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MassMS-NW-6509 2,2-bis(chloromethyl)propionic acid C5H8Cl2O2 (Mass of molecular ion: 170)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 1.1 15.0 3.5 18.0 1.8 26.0 5.4 27.0 38.5 28.0 5.3 29.0 30.9 31.0 2.8 35.0 3.1 36.0 23.3 37.0 4.7 38.0 8.4 39.0 68.1 40.0 8.6 41.0 82.5 42.0 5.3 43.0 10.4 44.0 13.1 45.0 21.2 47.0 1.7 48.0 1.7 49.0 23.6 50.0 4.9 51.0 8.4 52.0 3.1 53.0 61.5 54.0 22.6 55.0 74.8 56.0 3.9 57.0 10.6 58.0 1.0 60.0 1.0 61.0 3.8 62.0 4.3 63.0 40.7 64.0 2.4 65.0 12.7 68.0 1.0 69.0 31.7 70.0 2.6 71.0 5.5 73.0 3.3 74.0 1.2 75.0 14.6 76.0 1.3 77.0 6.7 81.0 4.2 83.0 6.1 85.0 16.3 86.0 2.9 87.0 1.6 88.0 2.5 89.0 61.6 90.0 67.5 91.0 22.4 92.0 22.9 93.0 2.5 97.0 1.6 98.0 13.1 99.0 54.8 100.0 3.6 103.0 9.1 104.0 7.0 105.0 3.6 106.0 2.4 116.0 1.1 119.0 2.1 121.0 100.0 122.0 4.7 123.0 31.5 124.0 5.1 125.0 19.9 126.0 3.3 127.0 12.4 128.0 1.0 129.0 2.0 134.0 10.6 135.0 70.0 136.0 7.2 137.0 22.9 138.0 1.4 155.0 1.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H8 Cl2 O2 0.047 g : 0.5 ml CDCl3 2,2-bis(chloromethyl)propionic acid 
Assign. Shift(ppm)
A 11.66 B *1 3.86 C *1 3.77 D 1.423 J(B,C)=11.3HZ.
Hz ppm Int.1044.10 11.659 104 355.64 3.971 87 344.27 3.845 503 339.06 3.786 566 327.70 3.660 93 127.49 1.424 1000
in CDCl3
KBr disc
nujol mull
