3-Thiopheneacetic acid(6964-21-2) IR2
Product Name3-Thiopheneacetic acid
CAS6964-21-2
Molecular FormulaC6H6O2S
Molecular Weight142.18
InChIInChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
InChIKey RCNOGGGBSSVMAS-UHFFFAOYSA-N
SmilesC1SC=CC=1CC(O)=O
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MassMS-NW-8814 3-thiopheneacetic acid C6H6O2S (Mass of molecular ion: 142)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.6 28.0 1.1 39.0 3.0 45.0 16.9 47.0 1.2 48.5 1.0 50.0 1.4 51.0 2.1 53.0 8.7 58.0 1.3 69.0 3.4 70.0 1.7 71.0 1.5 96.0 1.3 97.0 100.0 98.0 7.0 99.0 4.7 142.0 45.1 143.0 3.5 144.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H6 O2 S 0.034 g : 0.5 ml CDCl3 3-thiopheneacetic acid 
Assign. Shift(ppm)
A 11. B 7.290 C 7.160 D 7.037 E 3.688 J(B,C)=3.1HZ J(B,D)=5.0HZ J(C,D)=1.3HZ
Hz ppm Int.2917.84 7.301 202 2914.73 7.294 245 2912.71 7.289 235 2909.78 7.281 256 2863.63 7.166 225 2862.53 7.163 249 2861.61 7.161 219 2860.69 7.158 228 2859.96 7.157 206 2859.60 7.156 211 2815.64 7.046 262 2814.35 7.043 254 2810.69 7.033 244 2809.41 7.030 233 1473.94 3.689 1000
in CDCl3
KBr disc
nujol mull
