3-Thiopheneacetic acid(6964-21-2) IR2

Product Name3-Thiopheneacetic acid

CAS 6964-21-2

Molecular FormulaC6H6O2S

Molecular Weight142.18

InChIInChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)

InChIKey RCNOGGGBSSVMAS-UHFFFAOYSA-N

SmilesC1SC=CC=1CC(O)=O

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3-Thiopheneacetic acid(6964-21-2) IR2
Mass

MS-NW-8814          
3-thiopheneacetic acid
C6H6O2S             (Mass of molecular ion:    142)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.6
      28.0       1.1
      39.0       3.0
      45.0      16.9
      47.0       1.2
      48.5       1.0
      50.0       1.4
      51.0       2.1
      53.0       8.7
      58.0       1.3
      69.0       3.4
      70.0       1.7
      71.0       1.5
      96.0       1.3
      97.0     100.0
      98.0       7.0
      99.0       4.7
     142.0      45.1
     143.0       3.5
     144.0       2.4

400 MHz in CDCl3

3-Thiopheneacetic acid(6964-21-2) IR2

¹H NMR	399.65 MHz
C₆ H₆ O₂ S	0.034 g : 0.5 ml CDCl₃
3-thiopheneacetic acid

    Assign.     Shift(ppm)

      A            11.
      B             7.290
      C             7.160
      D             7.037
      E             3.688
     
     J(B,C)=3.1HZ
     J(B,D)=5.0HZ
     J(C,D)=1.3HZ

     Hz     ppm     Int.

   2917.84   7.301    202
   2914.73   7.294    245
   2912.71   7.289    235
   2909.78   7.281    256
   2863.63   7.166    225
   2862.53   7.163    249
   2861.61   7.161    219
   2860.69   7.158    228
   2859.96   7.157    206
   2859.60   7.156    211
   2815.64   7.046    262
   2814.35   7.043    254
   2810.69   7.033    244
   2809.41   7.030    233
   1473.94   3.689   1000

in CDCl3