2-Thiophenecarboxaldehyde(98-03-3) MS
Product Name2-Thiophenecarboxaldehyde
CAS98-03-3
Molecular FormulaC5H4OS
Molecular Weight112.15
InChIInChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
InChIKey CNUDBTRUORMMPA-UHFFFAOYSA-N
SmilesC1(C=O)SC=CC=1
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MassMS-NW-1125 2-thiophenecarbaldehyde C5H4OS (Mass of molecular ion: 112)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
26.0 1.1 28.0 3.0 29.0 3.4 37.0 3.7 38.0 5.2 39.0 29.5 40.0 1.1 42.0 1.8 44.0 1.5 45.0 15.5 49.0 1.7 50.0 3.2 51.0 1.9 53.0 1.3 57.0 8.5 58.0 10.5 69.0 2.6 81.0 3.5 82.0 3.4 83.0 12.2 84.0 3.5 111.0 100.0 112.0 90.7 113.0 9.9 114.0 4.5
parameter in DMSO-d6
parameter in acetone-d6
parameter in benzene-d6
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1H NMR 300 MHz C5 H4 O S 5 mol% in DMSO 2-thiophenecarbaldehyde 
Parameter ppm Hz
D(A) 8.13 D(B) 7.94 D(C) 8.03 D(D) 9.97 J(A,B) 5.05 J(A,C) 1.37 J(A,D) 1.33 J(B,C) 3.85 J(B,D) 0.00 J(C,D) -0.14 SALMAN,S.R. ORG.MAGN.RESON. 20, 151 (1982)
Hz ppm Int.2991.65 9.972 996 2990.36 9.968 1000 2442.95 8.143 263 2441.64 8.139 468 2440.31 8.134 292 2437.94 8.126 322 2436.62 8.122 554 2435.31 8.118 330 2411.74 8.039 445 2410.37 8.035 448 2407.88 8.026 617 2406.53 8.022 547 2386.19 7.954 577 2382.31 7.941 505 2381.22 7.937 544 2377.34 7.924 371
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1H NMR 300 MHz C5 H4 O S 5 mol% in acetone-d6 2-thiophenecarbaldehyde Parameter ppm Hz
D(A) 7.94 D(B) 7.30 D(C) 7.99 D(D) 9.99 J(A,B) 3.84 J(A,C) 1.29 J(A,D) -0.13 J(B,C) 4.85 J(B,D) 0.09 J(C,D) 1.24 SALMAN,S.R. ORG.MAGN.RESON. 20, 151 (1982)
Hz ppm Int.2997.62 9.992 997 2996.40 9.988 1000 2400.74 8.002 263 2399.47 7.998 506 2398.23 7.994 307 2395.89 7.986 283 2394.65 7.982 528 2393.40 7.978 318 2384.57 7.949 532 2383.27 7.944 474 2380.73 7.936 565 2379.44 7.931 477 2194.31 7.314 500 2190.46 7.302 535 2189.49 7.298 536 2185.63 7.285 455
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1H NMR 300 MHz C5 H4 O S 5 mol% in benzene-d6 2-thiophenecarbaldehyde Parameter ppm Hz
D(A) 6.96 D(B) 6.56 D(C) 7.05 D(D) 9.54 J(A,B) 4.95 J(A,C) 1.38 J(A,D) 1.18 J(B,C) 3.75 J(B,D) 0.14 J(C,D) -0.15 SALMAN,S.R. ORG.MAGN.RESON. 20, 151 (1982)
Hz ppm Int.2862.59 9.542 998 2861.43 9.538 1000 2117.63 7.059 474 2116.25 7.054 519 2113.86 7.046 501 2112.51 7.042 537 2091.80 6.973 291 2090.53 6.968 477 2089.26 6.964 276 2086.84 6.956 324 2085.58 6.952 516 2084.31 6.948 288 1972.30 6.574 508 1968.56 6.562 524 1967.35 6.558 510 1963.60 6.545 445
in CDCl3
liquid film
