92-85-3

噻蒽(92-85-3)Raman光谱

产品名称:噻蒽

CAS:92-85-3

分子式:C12H8S2

分子量: 216.32

InChI:InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChIKey: GVIJJXMXTUZIOD-UHFFFAOYSA-N

Smiles:C1=C2C(SC3=C(S2)C=CC=C3)=CC=C1

Mass

MS-NW-1965          
thianthrene
C12H8S2             (Mass of molecular ion:    216)

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

      18.0       2.8
      39.0       1.8
      45.0       2.1
      50.0       1.4
      51.0       1.0
      63.0       2.4
      69.0       5.1
      70.0       1.0
      74.0       1.0
      82.0       1.7
      85.0       1.0
      85.5       1.0
      86.0       1.5
      95.0       3.4
      96.0       1.9
     107.0       1.5
     108.0       5.1
     127.0       1.3
     139.0       6.5
     140.0       1.3
     145.0       1.2
     152.0       2.9
     170.0       1.2
     171.0      10.0
     172.0       4.3
     182.0       1.3
     183.0       2.7
     184.0      47.0
     185.0       6.8
     186.0       2.5
     190.0       1.0
     214.0       2.4
     215.0       5.8
     216.0     100.0
     217.0      15.4
     218.0       9.8
     219.0       1.4

400 MHz in CDCl3

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₈ S₂	0.023 g : 0.5 ml CDCl₃
thianthrene

    Assign.     Shift(ppm)

      A             7.476
      B             7.230

     Hz     ppm     Int.

   2998.41   7.503     34
   2997.07   7.500     68
   2996.22   7.498     81
   2995.24   7.495     42
   2992.55   7.488    840
   2989.26   7.480    816
   2986.82   7.474    751
   2983.52   7.466   1000
   2979.74   7.456    137
   2977.17   7.450     34
   2899.29   7.255     36
   2897.83   7.251    103
   2897.09   7.250    114
   2893.43   7.240    970
   2890.14   7.232    756
   2887.70   7.226    804
   2884.28   7.218    848
   2880.74   7.209    101
   2879.88   7.207     75

¹H NMR	89.56 MHz
C₁₂ H₈ S₂	0.023 g : 0.5 ml CDCl₃
thianthrene

    Assign.     Shift(ppm)

      A             7.45
      B             7.23

     Hz     ppm     Int.

    673.94   7.526    530
    671.63   7.500     69
    670.56   7.488    705
    668.69   7.467    425
    667.75   7.456    589
    666.25   7.440    102
    664.63   7.422   1000
    662.13   7.394     81
    660.94   7.380    282
    654.06   7.304    259
    650.19   7.260    973
    648.19   7.238    277
    647.31   7.228    511
    646.44   7.218    459
    644.56   7.197    721
    642.38   7.173     72
    641.06   7.158    533

¹H NMR	300 MHz
C₁₂ H₈ S₂	in CDCl₃
thianthrene

    Parameter     ppm  Hz

      D(A)         7.48
      D(B)         7.23
       J(A,A')         0.3
       J(A,B)          7.9
       J(A,B')         1.3
       J(A',B)         1.3
       J(A',B')        7.9
       J(B,B')         7.4
     
     SHRPLESS,N.E. ET AL. ORG.MAGN.RESON. 6, 115 (1974)

     Hz     ppm     Int.

   2253.10   7.510     66
   2252.57   7.509     73
   2248.82   7.496    789
   2245.47   7.485    788
   2242.96   7.477    764
   2239.61   7.465    998
   2235.63   7.452    130
   2177.37   7.258    130
   2173.39   7.245   1000
   2170.04   7.233    764
   2167.53   7.225    789
   2164.19   7.214    789
   2160.44   7.201     72
   2159.90   7.200     66

in CDCl3