3-(2-THIENYL)ACRYLIC ACID 98(15690-25-2) MS
Product Name3-(2-THIENYL)ACRYLIC ACID 98
CAS15690-25-2
Molecular FormulaC7H6O2S
Molecular Weight154.19
InChIInChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+
InChIKey KKMZQOIASVGJQE-ONEGZZNKSA-N
SmilesC(O)(=O)/C=C/C1SC=CC=1
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MassMS-NW-7995 trans-3-(2-thienyl)acrylic acid C7H6O2S (Mass of molecular ion: 154)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.1 18.0 5.5 27.0 2.2 28.0 2.2 37.0 2.4 38.0 4.2 39.0 19.4 40.0 1.1 44.0 1.0 45.0 17.0 49.0 1.3 50.0 4.9 51.0 6.5 53.0 1.9 54.0 2.8 54.5 2.7 55.0 1.9 57.0 4.0 58.0 6.6 59.0 2.2 61.0 1.6 62.0 2.7 63.0 8.6 64.0 1.4 65.0 26.5 66.0 2.6 68.5 2.7 69.0 11.6 70.0 1.1 71.0 1.9 74.0 2.0 75.0 1.3 77.0 2.0 81.0 1.9 82.0 3.2 83.0 1.6 84.0 3.7 85.0 1.5 93.0 1.6 97.0 12.1 98.0 2.3 100.0 1.3 108.0 13.7 109.0 33.5 110.0 3.8 111.0 3.0 112.0 9.2 113.0 3.7 121.0 35.2 122.0 3.0 125.0 1.4 126.0 3.3 137.0 43.1 138.0 3.8 139.0 2.1 153.0 6.3 154.0 100.0 155.0 9.2 156.0 5.3
90 MHz at 46C
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1H NMR 89.56 MHz C7 H6 O2 S 0.040 g : 0.5 ml CDCl3 at 46C trans-3-(2-thienyl)acrylic acid 
Assign. Shift(ppm)
A 11.68 B 7.864 C 7.397 D 7.274 E 7.056 F 6.238 J(B,F)=15.7HZ J(E,C)=5.1HZ J(E,D)=3.7HZ
Hz ppm Int.1045.81 11.678 368 713.07 7.962 608 697.44 7.788 746 665.39 7.430 450 664.54 7.421 345 660.35 7.374 624 657.28 7.339 99 654.54 7.309 431 653.94 7.302 443 653.43 7.297 420 650.87 7.268 648 650.35 7.262 607 649.76 7.256 512 635.74 7.099 835 632.07 7.058 616 630.70 7.043 638 627.03 7.002 452 565.93 6.320 1000 550.29 6.145 813
in CDCl3
KBr disc
nujol mull
