2-Thiophenecarboxylic acid(527-72-0) IR2

Product Name2-Thiophenecarboxylic acid

CAS 527-72-0

Molecular FormulaC5H4O2S

Molecular Weight128.15

InChIInChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

InChIKey QERYCTSHXKAMIS-UHFFFAOYSA-N

SmilesC1(C(O)=O)SC=CC=1

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2-Thiophenecarboxylic acid(527-72-0) IR2
Mass

MS-NW-1396          
2-thiophenecarboxylic acid
C5H4O2S             (Mass of molecular ion:    128)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.5
      26.0       1.2
      28.0       1.5
      37.0       3.9
      38.0       6.2
      39.0      38.7
      40.0       1.6
      41.0       1.0
      44.0       2.4
      45.0      15.5
      49.0       1.6
      50.0       4.2
      51.0       1.1
      53.0       1.8
      57.0       9.5
      58.0       6.1
      69.0       1.7
      81.0       3.4
      82.0       3.9
      83.0      10.2
      84.0       1.7
     100.0       2.0
     111.0     100.0
     112.0       6.2
     113.0       4.8
     128.0      86.3
     129.0       5.5
     130.0       4.4

parameter in acetone-d6

2-Thiophenecarboxylic acid(527-72-0) IR2

¹H NMR	300 MHz
C₅ H₄ O₂ S	in acetone-d₆
2-thiophenecarboxylic acid

    Parameter     ppm  Hz

      D(A)         7.80
      D(B)         7.15
      D(C)         7.78
       J(A,B)          3.67
       J(A,C)          1.16
       J(B,C)          5.03
     
      D(D)         9.56
     
     FRINGUELLI,F. ET AL. ACTA CHEM.SCAND. B 28, 175 (1974)

     Hz     ppm     Int.

   2868.01   9.560   1000
   2342.49   7.808    230
   2341.36   7.805    326
   2338.82   7.796    264
   2337.62   7.792    425
   2337.14   7.790    419
   2335.92   7.786    243
   2332.05   7.773    329
   2330.92   7.770    244
   2149.29   7.164    266
   2145.62   7.152    274
   2144.28   7.148    270
   2140.62   7.135    243

KBr disc