3-Acetyl-2,5-dichlorothiophene(36157-40-1) MS
Product Name3-Acetyl-2,5-dichlorothiophene
CAS36157-40-1
Molecular FormulaC6H4Cl2OS
Molecular Weight195.07
InChIInChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3
InChIKey GYFDNIRENHZKGR-UHFFFAOYSA-N
SmilesC(=O)(C1C=C(Cl)SC=1Cl)C
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MassMS-IW-2645 3-acetyl-2,5-dichlorothiophene C6H4Cl2OS (Mass of molecular ion: 194)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 3.9 36.0 1.6 37.0 4.4 38.0 1.3 42.0 2.1 43.0 49.3 44.0 2.0 45.0 4.3 47.0 1.5 49.0 1.7 50.0 1.3 51.0 1.3 57.0 2.1 58.0 1.2 61.0 1.0 68.0 1.2 69.0 4.7 71.0 1.9 72.0 4.5 73.0 4.0 74.0 1.5 75.0 1.2 79.0 6.6 80.0 1.8 81.0 15.5 82.0 2.2 83.0 1.1 84.0 2.6 87.0 1.4 89.5 2.4 90.5 1.6 91.0 1.2 92.0 1.1 93.0 1.2 107.0 15.2 109.0 10.0 111.0 1.6 115.0 2.2 116.0 9.8 117.0 3.2 118.0 3.9 119.0 1.0 151.0 15.3 152.0 3.3 153.0 10.3 154.0 2.3 155.0 2.1 179.0 100.0 180.0 6.5 181.0 69.1 182.0 4.4 183.0 13.6 194.0 43.2 195.0 3.2 196.0 29.5 197.0 2.2 198.0 5.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H4 Cl2 O S 0.035 g : 0.5 ml CDCl3 3-acetyl-2,5-dichlorothiophene 
Assign. Shift(ppm)
A 7.197 B 2.577
Hz ppm Int.2876.34 7.198 446 1032.84 2.585 29 1029.91 2.578 1000
in CDCl3
KBr disc
nujol mull
