536-74-3

苯乙炔(536-74-3)ESR图谱

产品名称:苯乙炔

CAS:536-74-3

分子式:C8H6

分子量: 102.13

InChI:InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H

InChIKey: UEXCJVNBTNXOEH-UHFFFAOYSA-N

Smiles:C1(C#C)=CC=CC=C1

Mass

MS-NW-3381          
phenylacetylene
C8H6                (Mass of molecular ion:    102)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      37.0       1.1
      38.0       1.1
      39.0       2.5
      49.0       1.2
      50.0       8.6
      51.0       7.8
      52.0       5.1
      61.0       1.4
      62.0       2.5
      63.0       5.5
      73.0       1.5
      74.0       7.8
      75.0       6.4
      76.0      19.0
      77.0       1.5
      87.0       1.3
      98.0       1.6
     101.0       2.3
     102.0     100.0
     103.0       9.3

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₈ H₆	0.04 ml : 0.5 ml CDCl₃
phenylacetylene

    Assign.     Shift(ppm)

      A             7.48
      B          7.40 to 7.21
      C             3.057

     Hz     ppm     Int.

    676.25   7.551    154
    673.69   7.523    185
    671.88   7.503    115
    670.06   7.482    318
    669.06   7.471    176
    667.50   7.454    235
    666.31   7.440    410
    664.56   7.421    130
    663.88   7.413    112
    662.19   7.394    101
    661.69   7.389     85
    660.94   7.380    140
    660.13   7.371    168
    659.44   7.364    164
    657.19   7.338    902
    655.69   7.322    316
    654.63   7.310    625
    652.38   7.285    268
    651.13   7.271    204
    650.38   7.262    339
    648.50   7.241     53
    648.06   7.237     53
    646.81   7.223    134
    273.81   3.058   1000

¹H NMR	300 MHz
C₈ H₆	0.13 M in CCl₄
phenylacetylene

    Parameter     ppm  Hz

      D(A)         7.419
      D(B)         7.226
      D(C)         7.240
      D(D)         2.929
       J(A,A')         1.73
       J(A,B)          7.77
       J(A,B')         0.64
       J(A,C)          1.32
       J(A,D)          0.28
       J(A',B)         0.64
       J(A',B')        7.77
       J(A',C)         1.32
       J(A',D)         0.28
       J(B,B')         1.32
       J(B,C)          7.60
       J(B,D)         -0.11
       J(B',C)         7.60
       J(B',D)        -0.11
       J(C,D)          0.22
     
     CASTELLANO,S. & LORENC,J. J.PHYS.CHEM. 69, 3552 (1965)

     Hz     ppm     Int.

   2235.52   7.452     15
   2234.17   7.447     30
   2230.92   7.436    282
   2228.73   7.429    355
   2225.31   7.418    338
   2224.51   7.415    306
   2223.41   7.411    211
   2222.15   7.407    232
   2221.09   7.404    376
   2218.94   7.396     76
   2216.20   7.387     30
   2180.35   7.268     19
   2176.47   7.255     77
   2174.83   7.249    122
   2172.30   7.241    865
   2170.15   7.234    768
   2166.98   7.223    442
   2165.34   7.218    411
   2163.69   7.212     89
   2162.55   7.208     67
   2161.33   7.204    104
   2157.66   7.192     22
   2156.78   7.189     22
   2155.72   7.186     25
    878.74   2.929   1000

in CDCl3