98-03-3

2-噻吩甲醛(98-03-3)红外图谱(IR1)

产品名称:2-噻吩甲醛

CAS:98-03-3

分子式:C5H4OS

分子量: 112.15

InChI:InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H

InChIKey: CNUDBTRUORMMPA-UHFFFAOYSA-N

Smiles:C1(C=O)SC=CC=1

Mass

MS-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

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

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

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