3-Thiophenezoic acid(88-13-1) Raman
Product Name3-Thiophenezoic acid
CAS88-13-1
Molecular FormulaC5H4O2S
Molecular Weight128.15
InChIInChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChIKey YNVOMSDITJMNET-UHFFFAOYSA-N
SmilesC1SC=CC=1C(O)=O
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MassMS-NW-3448 3-thiophenecarboxylic acid C5H4O2S (Mass of molecular ion: 128)
Source Temperature: 230 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.0 28.0 1.2 37.0 3.2 38.0 5.1 39.0 28.6 40.0 1.2 44.0 2.4 45.0 15.1 49.0 1.5 50.0 4.5 51.0 1.3 53.0 1.4 55.0 1.0 55.5 1.4 56.0 1.0 57.0 5.5 58.0 4.4 69.0 1.3 71.0 1.1 81.0 4.0 82.0 5.2 83.0 17.3 84.0 3.0 85.0 1.0 100.0 1.0 111.0 100.0 112.0 6.4 113.0 5.0 128.0 80.6 129.0 5.4 130.0 4.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H4 O2 S 0.035 g : 0.5 ml CDCl3 3-thiophenecarboxylic acid 
Assign. Shift(ppm)
A 12.08 B 8.243 C 7.574 D 7.340 J(B,D)=3.0HZ. J(B,C)=1.2HZ J(C,D)=5.1HZ.
Hz ppm Int.1081.62 12.078 118 740.50 8.269 750 739.31 8.255 855 737.51 8.235 843 736.23 8.221 830 682.06 7.616 634 680.86 7.603 627 677.01 7.560 942 675.73 7.546 978 660.95 7.380 1000 657.87 7.346 883 655.82 7.323 662 652.83 7.290 608
in CDCl3
KBr disc
nujol mull
