393-39-5

2-氨基-5-氟三氟甲苯(393-39-5)紅外圖譜(IR1)

產(chǎn)品名稱(chēng):2-氨基-5-氟三氟甲苯

CAS:393-39-5

分子式:C7H5F4N

分子量: 179.11

InChI:InChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2

InChIKey: LRCQLCWUUBSUOY-UHFFFAOYSA-N

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

Mass

MS-IW-2189          
4-fluoro-2-(trifluoromethyl)aniline
C7H5F4N             (Mass of molecular ion:    179)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      28.0       2.9
      31.0       2.9
      37.0       1.0
      38.0       1.2
      39.0       1.3
      46.0       1.2
      50.0       1.6
      51.0       1.7
      52.0       3.2
      54.5       2.2
      56.0       2.1
      57.0       5.5
      61.0       1.6
      62.0       2.2
      63.0       7.3
      64.0       1.3
      66.0       1.5
      69.0       2.7
      70.0       1.2
      75.0       4.0
      79.5       5.7
      80.0       3.7
      81.0       6.0
      82.0       4.0
      83.0       5.1
      88.0       2.4
      89.0       1.3
      89.5       1.9
      90.0       1.4
      94.0       2.8
      95.0       1.4
      99.0       1.2
     101.0       6.3
     106.0       1.3
     108.0       2.4
     109.0       5.3
     110.0       1.0
     112.0       1.5
     113.0       2.9
     120.0       3.0
     129.0       2.3
     131.0       1.9
     132.0     100.0
     133.0       7.1
     138.0       2.1
     139.0       1.8
     140.0       5.4
     151.0       4.2
     158.0       3.9
     159.0      63.3
     160.0      20.8
     161.0       1.5
     178.0       4.8
     179.0      87.0
     180.0       7.0

parameter in CCl4

parameter in CDCl3

¹H NMR	300 MHz
C₇ H₅ F₄ N	10 mol% in CCl₄
4-fluoro-2-(trifluoromethyl)aniline

    Parameter     ppm  Hz

      D(A)         7.10
      D(B)         6.96
      D(C)         6.59
       J(A,B)          2.98
       J(A,C)          0.23
       J(A,X)          8.65
       J(A,Y)         -0.54
       J(B,C)          8.92
       J(B,X)          7.68
       J(B,Y)         -0.70
       J(C,X)          4.42
       J(C,Y)          0.75
       J(X,Y)          0.0
     
      D(D)         3.94
     
     AKSNES,D. & KRONHAUG,F.H. ACTA CHEM.SCAND. 25, 1871 (1971)

     Hz     ppm     Int.

   2135.87   7.120     73
   2132.87   7.110     76
   2127.03   7.090     69
   2124.39   7.081     74
   2098.11   6.994     34
   2097.57   6.992     34
   2095.14   6.984     34
   2094.61   6.982     31
   2090.57   6.969     36
   2089.95   6.966     46
   2089.21   6.964     51
   2088.61   6.962     50
   2087.73   6.959     45
   2086.95   6.956     48
   2086.27   6.954     49
   2081.67   6.939     38
   2080.99   6.937     38
   2078.71   6.929     34
   2078.05   6.927     33
   1983.43   6.611     65
   1979.45   6.598     64
   1978.77   6.596     65
   1974.50   6.582     63
   1970.47   6.568     55
   1969.81   6.566     55
   1181.99   3.940   1000

¹H NMR	300 MHz
C₇ H₅ F₄ N	0.05 ml : 0.5 ml CDCl₃
4-fluoro-2-(trifluoromethyl)aniline

    Parameter     ppm  Hz

      D(A)         7.126
      D(B)         6.996
      D(C)         6.648
       J(A,B)          3.0
       J(A,C)          0.3
       J(A,F-19)       8.9
       J(B,C)          8.9
       J(B,F-19)       8.2
       J(C,F-19)       4.5
     
      D(D)         4.03

     Hz     ppm     Int.

   2143.81   7.146    103
   2140.84   7.136    119
   2134.88   7.116    110
   2131.89   7.106    118
   2108.96   7.030     64
   2105.99   7.020     54
   2100.80   7.003     75
   2100.12   7.000     87
   2097.80   6.993     74
   2097.16   6.991     78
   2091.87   6.973     74
   2088.91   6.963     65
   2000.92   6.670    116
   1996.43   6.655    126
   1992.03   6.640     99
   1987.51   6.625    105
   1208.99   4.030   1000

in CDCl3