194853-86-6

4-氟-2-(三氟甲基)苯甲腈(194853-86-6)核磁圖(¹HNMR)

產(chǎn)品名稱:4-氟-2-(三氟甲基)苯甲腈

CAS:194853-86-6

分子式:C8H3F4N

分子量: 189.11

InChI:InChI=1S/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H

InChIKey: LCCPQUYXMFXCAC-UHFFFAOYSA-N

Smiles:C(#N)C1=CC=C(F)C=C1C(F)(F)F

Mass

MS-IW-3616          
4-fluoro-2-(trifluoromethyl)benzonitrile
C8H3F4N             (Mass of molecular ion:    189)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      31.0       2.7
      37.0       1.1
      50.0       2.9
      51.0       1.2
      57.0       1.6
      61.0       1.3
      62.0       1.5
      63.0       1.3
      68.0       2.3
      69.0      10.1
      74.0       2.1
      75.0       6.7
      76.0       1.5
      85.0       1.9
      87.0       1.0
      88.0       2.5
      93.0       4.9
      94.0       2.5
      94.5       1.3
      99.0       3.2
     100.0       7.2
     112.0       2.4
     113.0       1.2
     119.0       1.9
     120.0       6.0
     139.0      38.4
     140.0       3.1
     143.0       2.9
     144.0       8.3
     150.0       1.5
     162.0       1.9
     163.0       3.2
     169.0       2.2
     170.0      41.2
     171.0       3.8
     188.0      11.4
     189.0     100.0
     190.0       9.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₃ F₄ N	0.045 g : 0.5 ml CDCl₃
4-fluoro-2-(trifluoromethyl)benzonitrile

    Assign.     Shift(ppm)

      A             7.902
      B             7.535
      C             7.423

     Hz     ppm     Int.

   3165.16   7.920    685
   3164.79   7.919    693
   3159.79   7.907    724
   3156.25   7.898    772
   3151.49   7.886    745
   3151.12   7.885    752
   3016.97   7.550    924
   3014.40   7.543   1000
   3008.67   7.529    929
   3006.10   7.522    999
   2976.07   7.447    535
   2975.59   7.446    544
   2973.51   7.441    483
   2973.02   7.440    477
   2968.63   7.429    621
   2968.02   7.427    763
   2967.53   7.426    769
   2966.92   7.424    674
   2966.06   7.422    643
   2965.45   7.421    700
   2964.97   7.419    660
   2959.96   7.407    496
   2959.47   7.406    501
   2957.40   7.400    440
   2956.91   7.399    428

in CDCl3