2-Acetylthiophene(88-15-3) MS
Product Name2-Acetylthiophene
CAS88-15-3
Molecular FormulaC6H6OS
Molecular Weight126.18
InChIInChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKey WYJOVVXUZNRJQY-UHFFFAOYSA-N
SmilesC(=O)(C1SC=CC=1)C
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MassMS-NW-3740 2-acetylthiophene C6H6OS (Mass of molecular ion: 126)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 4.1 28.0 1.0 37.0 1.7 38.0 2.9 39.0 25.6 42.0 1.3 43.0 14.4 45.0 7.1 50.0 1.7 51.0 1.3 53.0 1.3 57.0 5.1 58.0 3.8 69.0 2.0 81.0 2.0 82.0 2.4 83.0 11.2 84.0 2.7 97.0 1.1 111.0 100.0 112.0 6.6 113.0 4.9 126.0 42.5 127.0 3.2 128.0 2.1
90 MHz in CDCl3
parameter in acetone-d6
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1H NMR 89.56 MHz C6 H6 O S 0.04 ml : 0.5 ml CDCl3 2-acetylthiophene 
Assign. Shift(ppm)
A 7.693 B 7.630 C 7.125 D 2.560 J(A,B)=1.2HZ J(A,C)=3.8HZ J(B,C)=5.0HZ
Hz ppm Int.691.81 7.725 63 690.63 7.712 91 688.06 7.683 73 686.88 7.670 119 686.50 7.666 97 685.31 7.652 66 681.50 7.610 104 680.38 7.597 72 642.19 7.171 99 638.44 7.129 88 637.19 7.115 83 633.44 7.073 73 229.31 2.561 1000
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1H NMR 300 MHz C6 H6 O S in acetone-d6 2-acetylthiophene Parameter ppm Hz
D(A) 7.80 D(B) 7.17 D(C) 7.80 J(A,B) 3.74 J(A,C) 1.09 J(B,C) 5.07 D(D) 2.52 FRINGUELLI,F. ET AL. ACTA CHEM.SCAND. B 28, 175 (1974)
Hz ppm Int.2342.24 7.807 294 2337.86 7.793 303 2155.35 7.184 89 2152.16 7.174 35 2150.98 7.170 126 2149.70 7.166 34 2146.60 7.155 81 756.02 2.520 1000
in CDCl3
liquid film
