4'-Heptyl-4-biphenylcarbonitrile(41122-71-8) IR1

Product Name4'-Heptyl-4-biphenylcarbonitrile

CAS 41122-71-8

Molecular FormulaC20H23N

Molecular Weight277.4

InChIInChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3

InChIKey ZGOWXOZNUNZPAV-UHFFFAOYSA-N

SmilesC1(C2=CC=C(CCCCCCC)C=C2)=CC=C(C#N)C=C1

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4'-Heptyl-4-biphenylcarbonitrile(41122-71-8) IR1
Mass

MS-NW-4516          
4'-heptyl-4-biphenylcarbonitrile
C20H23N             (Mass of molecular ion:    277)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.6
      27.0       2.2
      29.0       3.1
      39.0       1.9
      41.0       3.8
      43.0       5.9
      55.0       1.0
     140.0       1.3
     152.0       1.3
     164.0       1.3
     165.0       4.6
     166.0       1.7
     177.0       3.3
     178.0       1.5
     179.0       3.0
     190.0       8.1
     191.0       3.5
     192.0     100.0
     193.0      27.5
     194.0       3.5
     204.0       1.0
     205.0       2.8
     206.0       1.9
     277.0      42.9
     278.0       9.9
     279.0       1.1

90 MHz in CDCl3

4'-Heptyl-4-biphenylcarbonitrile(41122-71-8) IR1

¹H NMR	89.56 MHz
C₂₀ H₂₃ N	0.04 ml : 0.5 ml CDCl₃
4'-heptyl-4-biphenylcarbonitrile

    Assign.     Shift(ppm)

      A             7.65
      B             7.477
      C             7.275
      D             2.64
      E             1.62
      F          1.45 to 1.14
      G             0.88

     Hz     ppm     Int.

    685.31   7.652   1000
    675.38   7.542     70
    669.06   7.471     36
    666.94   7.447    166
    665.25   7.428     38
    654.63   7.310    133
    652.38   7.285     38
    647.19   7.227     49
    646.13   7.215     60
    237.81   2.656     54
    237.63   2.654     54
    229.81   2.566     47
    145.50   1.625     38
    125.75   1.405     33
    117.38   1.311    180
    115.00   1.285    162
     84.31   0.942     39
     82.25   0.919     35
     81.94   0.915     35
     78.94   0.882    132

in CDCl3