2-[3-(2-thienyl)phenyl]thiophene(104500-00-7) MS

Product Name2-[3-(2-thienyl)phenyl]thiophene

CAS 104500-00-7

Molecular FormulaC14H10S2

Molecular Weight242.3592

InChIInChI=1S/C14H10S2/c1-4-11(13-6-2-8-15-13)10-12(5-1)14-7-3-9-16-14/h1-10H

InChIKey RLAVULCSJXKELC-UHFFFAOYSA-N

SmilesC1(=CC=CS1)C1C=CC=C(C=1)C1=CC=CS1

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¹HNMR

¹³CNMR

IR1

Mass

MS-IW-8141          
2,2'-(m-phenylene)dithiophene
C14H10S2            (Mass of molecular ion:    242)

   Source Temperature: 140 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

     121.0       8.3
     121.5       1.3
     139.0       1.1
     152.0       2.1
     165.0       2.4
     171.0       1.5
     184.0       1.7
     195.0       1.6
     197.0       6.3
     208.0       5.1
     209.0       2.0
     210.0       1.2
     240.0       4.0
     241.0       2.9
     242.0     100.0
     243.0      17.4
     244.0      10.4
     245.0       1.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₀ S₂	0.006 g : 0.5 ml CDCl₃
2,2'-(m-phenylene)dithiophene

    Assign.     Shift(ppm)

      A             7.838
      B             7.527
      C             7.39
      D             7.365
      E             7.309
      F             7.105
     
     J(A,B)=1.8HZ
     J(A,C)=0.5HZ
     J(B,C)=7.9HZ
     J(D,E)=1.1HZ
     J(D,F)=3.5HZ
     J(E,F)=5.1HZ

     Hz     ppm     Int.

   3134.52   7.844    238
   3134.03   7.842    247
   3132.69   7.839    451
   3132.32   7.838    434
   3130.86   7.835    248
   3013.31   7.540    373
   3012.70   7.539    390
   3011.47   7.536    362
   3010.86   7.534    354
   3008.30   7.528     41
   3005.37   7.521    573
   3003.54   7.516    563
   2960.45   7.408    297
   2959.96   7.407    284
   2953.25   7.390    263
   2952.76   7.389    282
   2952.15   7.387    258
   2951.66   7.386    225
   2946.04   7.372    783
   2944.82   7.369   1000
   2942.38   7.363    811
   2941.28   7.360    853
   2924.44   7.318    778
   2923.34   7.315    722
   2919.31   7.305    857
   2918.21   7.302    778
   2843.63   7.116    875
   2840.09   7.107    841
   2838.50   7.103    775
   2834.96   7.094    719

in CDCl3

liquid film

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