5-Chlorothiophene-2-carboxylic acid(24065-33-6) MS
Product Name5-Chlorothiophene-2-carboxylic acid
CAS24065-33-6
Molecular FormulaC5H3ClO2S
Molecular Weight162.59
InChIInChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey QZLSBOVWPHXCLT-UHFFFAOYSA-N
SmilesC1(C(O)=O)SC(Cl)=CC=1
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MassMS-IW-2673 5-chloro-2-thenoic acid C5H3ClO2S (Mass of molecular ion: 162)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
17.0 2.8 18.0 12.7 36.0 1.7 37.0 5.8 38.0 7.6 39.0 9.2 41.0 1.8 44.0 4.4 45.0 13.9 47.0 1.9 49.0 2.7 50.0 1.7 53.0 2.4 55.0 1.0 56.0 1.1 57.0 11.1 58.0 3.8 58.5 2.3 59.0 1.0 67.0 2.6 68.0 1.9 69.0 4.2 71.0 2.3 72.0 1.6 73.0 28.5 74.0 1.5 75.0 8.9 79.0 3.6 80.0 1.3 81.0 9.9 82.0 9.7 83.0 6.6 84.0 1.4 85.0 1.0 92.0 1.0 111.0 1.7 117.0 7.6 118.0 3.1 119.0 2.9 120.0 1.0 128.0 1.2 134.0 3.1 136.0 1.1 145.0 100.0 146.0 6.6 147.0 36.9 148.0 2.3 149.0 1.6 162.0 75.7 163.0 5.0 164.0 28.0 165.0 1.8 166.0 1.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H3 Cl O2 S 0.033 g : 0.5 ml DMSO-d6 5-chloro-2-thenoic acid 
Assign. Shift(ppm)
A 7.618 B 7.231
Hz ppm Int.3046.63 7.624 959 3042.60 7.614 1000 3040.04 7.607 23 2891.97 7.237 988 2887.94 7.227 939
in DMSO-d6
KBr disc
nujol mull
