2-Nitrothiophene(609-40-5) MS

Product Name2-Nitrothiophene

CAS 609-40-5

Molecular FormulaC4H3NO2S

Molecular Weight129.14

InChIInChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H

InChIKey JIZRGGUCOQKGQD-UHFFFAOYSA-N

SmilesC1([N+]([O-])=O)SC=CC=1

Request For Quotation

¹HNMR

IR1

Raman

Mass

MS-IW-4323          
2-nitrothiophene
C4H3NO2S            (Mass of molecular ion:    129)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.2
      28.0       1.9
      30.0       3.8
      37.0       2.3
      38.0       4.3
      39.0      56.6
      40.0       1.9
      44.0       1.5
      45.0      14.5
      50.0       1.4
      52.0       1.1
      55.0      14.1
      57.0      10.4
      58.0       1.6
      69.0       1.9
      70.0       1.0
      71.0       5.8
      81.0       4.2
      82.0       4.9
      83.0       9.6
      84.0       1.0
      99.0       8.8
     113.0       4.3
     129.0     100.0
     130.0       5.8
     131.0       5.1

parameter in cyclohexane

¹H NMR	300 MHz
C₄ H₃ N O₂ S	in cyclohexane
2-nitrothiophene

    Parameter     ppm  Hz

      D(A)         7.89
      D(B)         7.12
      D(C)         9.03
       J(A,B)          3.8
       J(A,C)          1.5
       J(B,C)          5.3
     
     GRONOWITZ,S. & HOFFMAN,R.A. ARK.KEMI. 13, 279 (1958)

     Hz     ppm     Int.

   2712.42   9.041    943
   2710.93   9.036    956
   2707.11   9.024    966
   2705.62   9.019    968
   2369.66   7.899    949
   2368.17   7.894    961
   2365.86   7.886   1000
   2364.39   7.881    974
   2140.51   7.135    933
   2136.73   7.122    955
   2135.24   7.117    967
   2131.44   7.105    887

KBr disc