Thiophene, 2,2'-[1,1'-biphenyl]-4,4'-diylbis-(109359-51-5) MS

Product NameThiophene, 2,2'-[1,1'-biphenyl]-4,4'-diylbis-

CAS 109359-51-5

Molecular FormulaC20H14S2

Molecular Weight318.45516

InChIInChI=1S/C20H14S2/c1-3-19(21-13-1)17-9-5-15(6-10-17)16-7-11-18(12-8-16)20-4-2-14-22-20/h1-14H

InChIKey BPOMLWXIMWKJQV-UHFFFAOYSA-N

SmilesC1(C2=CC=C(C3SC=CC=3)C=C2)=CC=C(C2SC=CC=2)C=C1

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¹HNMR

¹³CNMR

IR1

Mass

MS-IW-8145          
2,2'-(4,4'-biphenylylene)dithiophene
C20H14S2            (Mass of molecular ion:    318)

   Source Temperature: 180 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

     136.5       1.2
     139.5       1.0
     159.0      10.6
     159.5       2.5
     160.0       1.3
     189.0       1.2
     226.0       1.4
     239.0       2.3
     252.0       1.2
     258.0       1.5
     260.0       1.8
     271.0       1.9
     273.0       4.4
     282.0       1.1
     283.0       1.6
     284.0       3.1
     285.0       1.0
     316.0       1.3
     318.0     100.0
     319.0      23.7
     320.0      11.5
     321.0       2.2

400 MHz at 50C

¹H NMR	399.65 MHz
C₂₀ H₁₄ S₂	saturated in CDCl₃ at 50 C
2,2'-(4,4'-biphenylylene)dithiophene

    Assign.     Shift(ppm)

      A             7.685
      B             7.633
      C             7.348
      D             7.288
      E             7.093
     
     J(C,D)=1.1HZ
     J(C,E)=3.5HZ
     J(D,E)=5.1HZ

     Hz     ppm     Int.

   3080.44   7.708     34
   3078.98   7.705     79
   3077.15   7.700    455
   3075.07   7.695    208
   3073.49   7.691     61
   3073.12   7.690     65
   3072.63   7.689     68
   3070.80   7.684    283
   3068.73   7.679   1000
   3067.02   7.675    206
   3064.70   7.669     38
   3059.20   7.655     32
   3058.59   7.654     34
   3057.98   7.652     39
   3055.18   7.645    206
   3053.34   7.641    987
   3051.27   7.635    274
   3048.46   7.628     54
   3046.88   7.624    194
   3044.80   7.619    455
   3042.97   7.615     75
   2941.04   7.360     39
   2939.33   7.355    332
   2938.23   7.353    378
   2935.79   7.346    360
   2934.69   7.344    389
   2915.77   7.296    375
   2914.67   7.294    357
   2912.72   7.289     50
   2910.64   7.283    409
   2909.55   7.281    382
   2838.87   7.104    391
   2835.33   7.095    344
   2833.74   7.091    330
   2830.20   7.082    321

at 50C

liquid film

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