4316-58-9

三(4-溴苯)胺(4316-58-9)質(zhì)譜(MS)

產(chǎn)品名稱:三(4-溴苯)胺

CAS:4316-58-9

分子式:C18H12Br3N

分子量: 482.01

InChI:InChI=1S/C18H12Br3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H

InChIKey: ZRXVCYGHAUGABY-UHFFFAOYSA-N

Smiles:C1(N(C2=CC=C(Br)C=C2)C2=CC=C(Br)C=C2)=CC=C(Br)C=C1

Mass

MS-IW-3624          
4,4',4''-tribromotriphenylamine
C18H12Br3N          (Mass of molecular ion:    479)

   Source Temperature: 180 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      39.0       1.5
      50.0       4.9
      51.0       1.8
      62.0       1.0
      63.0       5.6
      64.0       2.3
      74.0       1.7
      75.0       8.9
      76.0       9.9
      77.0       1.4
      89.0       1.2
      90.0       1.8
     102.0       1.0
     106.5       1.6
     107.5       2.4
     113.0       1.0
     114.0       1.3
     115.0       1.5
     119.5       3.6
     120.0       3.7
     120.5      30.8
     121.0      54.1
     121.5      10.5
     122.0       1.0
     138.0       1.5
     139.0       9.8
     140.0       9.8
     141.0       1.3
     152.0       1.0
     155.0       3.9
     157.0       3.9
     160.5       6.9
     161.0       1.7
     161.5       6.7
     162.0       1.4
     164.0       2.7
     165.0       3.3
     166.0      19.6
     167.0       3.0
     215.0       1.3
     219.0       4.6
     221.0       4.4
     239.0       2.0
     240.0       5.3
     241.0      21.7
     242.0       8.8
     243.0       1.6
     245.0       1.4
     247.0       1.2
     319.0       1.6
     320.0       5.4
     321.0      23.1
     322.0       9.5
     323.0      21.4
     324.0       4.2
     399.0       3.8
     400.0       2.5
     401.0       8.2
     402.0       4.4
     403.0       5.5
     404.0       2.3
     405.0       1.0
     479.0      34.3
     480.0       7.3
     481.0     100.0
     482.0      20.3
     483.0      98.0
     484.0      19.6
     485.0      32.9
     486.0       6.4

400 MHz in CDCl3

parameter in CDCl3

¹H NMR	399.65 MHz
C₁₈ H₁₂ Br₃ N	0.048 g : 0.5 ml CDCl₃
4,4',4''-tribromotriphenylamine

    Assign.     Shift(ppm)

      A             7.346
      B             6.922

     Hz     ppm     Int.

   2943.97   7.367    106
   2940.92   7.359    825
   2938.72   7.354    282
   2934.20   7.342    291
   2932.01   7.337   1000
   2928.96   7.329    114
   2773.80   6.941    123
   2770.75   6.933    894
   2768.55   6.928    292
   2763.92   6.916    272
   2761.72   6.911    870
   2758.67   6.903     95

¹H NMR	300 MHz
C₁₈ H₁₂ Br₃ N	in CDCl₃
4,4',4''-tribromotriphenylamine

    Parameter     ppm  Hz

      D(A)         7.324
      D(B)         6.896
       J(A,A')         2.63
       J(A,B)          8.84
       J(A,B')         0.38
       J(A',B)         0.38
       J(A',B')        8.84
       J(B,B')         2.75
     
     ALLENDOERFER,R.D. ET AL. J.PHYS.CHEM. 72, 1217 (1968)

     Hz     ppm     Int.

   2205.05   7.350     91
   2201.91   7.340    856
   2199.69   7.332    304
   2195.04   7.317    327
   2192.80   7.309    999
   2189.69   7.299    113
   2076.32   6.921    113
   2073.21   6.911   1000
   2070.97   6.903    327
   2066.31   6.888    304
   2064.09   6.880    856
   2060.95   6.870     91

in CDCl3