3,5-Dichloroisonicotinic acid(13958-93-5) IR1
Product Name3,5-Dichloroisonicotinic acid
CAS13958-93-5
Molecular FormulaC6H3Cl2NO2
Molecular Weight192
InChIInChI=1S/C6H3Cl2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
InChIKey BUQPTOSHKHYHHB-UHFFFAOYSA-N
SmilesC1=NC=C(Cl)C(C(O)=O)=C1Cl
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MassMS-KW-0576 3,5-dichloroisonicotinic acid C6H3Cl2NO2 (Mass of molecular ion: 191)
Source Temperature: 160 °C Sample Temperature: 140 °C Direct, 75 eV
18.0 1.5 28.0 3.6 36.0 4.9 37.0 3.7 38.0 3.5 44.0 6.2 45.0 7.0 47.0 2.0 48.0 1.6 49.0 11.0 50.0 8.8 51.0 1.9 55.5 4.8 56.5 1.6 60.0 2.9 62.0 1.9 65.0 1.0 72.0 1.6 73.0 6.8 74.0 3.2 75.0 7.0 76.0 8.0 77.0 1.4 77.5 1.5 83.0 1.5 84.0 54.3 85.0 10.9 86.0 18.1 87.0 5.0 92.0 1.3 100.0 1.3 101.0 1.1 110.0 8.0 111.0 31.9 112.0 17.7 113.0 10.7 114.0 5.0 119.0 9.7 120.0 2.4 121.0 6.3 122.0 1.4 123.0 1.1 128.0 1.5 146.0 11.9 147.0 7.3 148.0 8.2 149.0 4.6 150.0 1.5 156.0 2.8 158.0 1.0 163.0 1.1 174.0 46.1 175.0 3.2 176.0 29.5 177.0 2.1 178.0 4.9 191.0 100.0 192.0 7.3 193.0 63.8 194.0 4.7 195.0 10.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6H3Cl2NO2 0.040 g : 0.5 ml DMSO-d6 3,5-dichloroisonicotinic acid 
Assign. Shift(ppm)
A 8.762
Hz ppm Int.3502.51 8.762 1000 3496.71 8.747 6
in DMSO-d6
KBr disk
Nujol
