271-89-6

2,3-苯并呋喃(271-89-6)Raman光谱

产品名称:2,3-苯并呋喃

CAS:271-89-6

分子式:C8H6O

分子量: 118.14

InChI:InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChIKey: IANQTJSKSUMEQM-UHFFFAOYSA-N

Smiles:C12C=CC=CC=1OC=C2

Mass

MS-NW-3084          
benzofuran
C8H6O               (Mass of molecular ion:    118)

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

      37.0       1.6
      38.0       2.7
      39.0       5.6
      40.0       1.0
      43.0       1.7
      45.0       2.7
      50.0       2.4
      51.0       3.0
      59.0       2.8
      61.0       2.1
      62.0       5.3
      63.0      13.4
      64.0       4.8
      86.0       1.2
      87.0       1.2
      89.0      29.4
      90.0      34.0
      91.0       2.6
     118.0     100.0
     119.0       9.0

parameter neat

parameter in CCl4

parameter in acetone

90 MHz in CDCl3

¹H NMR	300 MHz
C₈ H₆ O	neat
benzofuran

    Parameter     ppm  Hz

      D(A)         7.270
      D(B)         6.403
      D(C)         7.409
      D(D)         7.096
      D(E)         7.103
      D(F)         7.441
       J(A,B)          2.30
       J(A,C)          0.0
       J(A,D)          0.0
       J(A,E)          0.0
       J(A,F)          0.0
       J(B,C)          0.0
       J(B,D)          0.0
       J(B,E)          0.0
       J(B,F)          0.98
       J(C,D)          8.02
       J(C,E)          1.09
       J(C,F)          0.73
       J(D,E)          7.30
       J(D,F)          1.20
       J(E,F)          8.03
     
     BLACK,P.J. & HEFFERNAN,M.L. AUST.J.CHEM. 18, 353 (1965)

     Hz     ppm     Int.

   2241.44   7.471     33
   2240.57   7.469     31
   2237.87   7.460    157
   2237.11   7.457    244
   2236.29   7.454    178
   2234.58   7.449    173
   2233.72   7.446    253
   2232.80   7.443    229
   2231.78   7.439    176
   2230.79   7.436    214
   2229.50   7.432    180
   2227.81   7.426    568
   2227.09   7.424    471
   2225.05   7.417    229
   2224.11   7.414    139
   2223.22   7.411    241
   2221.83   7.406    288
   2221.34   7.404    318
   2218.64   7.395    354
   2217.99   7.393    315
   2214.38   7.381     64
   2213.70   7.379     44
   2182.15   7.274    983
   2179.87   7.266   1000
   2141.72   7.139     17
   2139.21   7.131     98
   2137.65   7.125     74
   2134.28   7.114    851
   2131.85   7.106    473
   2130.44   7.101    455
   2128.88   7.096    442
   2127.58   7.092    446
   2125.10   7.084    804
   2121.66   7.072     52
   2120.24   7.067     74
   2117.71   7.059     15
   1922.50   6.408    560
   1921.58   6.405    586
   1920.23   6.401    579
   1919.29   6.398    549

¹H NMR	300 MHz
C₈ H₆ O	0.048 g : 1 ml CCl₄
benzofuran

    Parameter     ppm  Hz

      D(A)         7.520
      D(B)         6.659
      D(C)         7.488
      D(D)         7.131
      D(E)         7.193
      D(F)         7.416
       J(A,B)          2.19
       J(A,C)          0.
       J(A,D)          0.
       J(A,E)          0.
       J(A,F)          0.
       J(B,C)          0.
       J(B,D)          0.
       J(B,E)          0.
       J(B,F)          0.87
       J(C,D)          7.87
       J(C,E)          1.28
       J(C,F)          0.80
       J(D,E)          7.27
       J(D,F)          0.92
       J(E,F)          8.43
     
     BLACK,P.J. & HEFFERNAN,M.L. AUST.J.CHEM. 18, 353 (1965)

     Hz     ppm     Int.

   2257.10   7.524    980
   2254.92   7.516   1000
   2251.50   7.505    291
   2250.72   7.502    342
   2250.10   7.500    328
   2249.11   7.497    286
   2243.79   7.479    341
   2243.25   7.477    383
   2242.39   7.475    361
   2241.62   7.472    342
   2229.68   7.432    314
   2228.75   7.429    322
   2222.45   7.408    204
   2221.50   7.405    402
   2220.47   7.402    437
   2166.80   7.223    192
   2165.34   7.218    214
   2159.54   7.198    411
   2158.10   7.194    393
   2157.14   7.190    188
   2151.49   7.172    362
   2149.85   7.166    312
   2146.49   7.155    393
   2145.19   7.151    410
   2138.85   7.129    415
   2137.76   7.126    435
   2131.56   7.105    177
   2130.46   7.102    159
   1999.21   6.664    582
   1998.37   6.661    606
   1997.02   6.657    601
   1996.19   6.654    571

¹H NMR	300 MHz
C₈ H₆ O	0.050 g : 1 ml acetone
benzofuran

    Parameter     ppm  Hz

      D(A)         7.784
      D(B)         6.761
      D(C)         7.632
      D(D)         7.230
      D(E)         7.296
      D(F)         7.512
       J(A,B)          2.15
       J(A,C)          0.
       J(A,D)          0.
       J(A,E)          0.
       J(A,F)          0.
       J(B,C)          0.
       J(B,D)          0.
       J(B,E)          0.
       J(B,F)          0.91
       J(C,D)          7.81
       J(C,E)          1.31
       J(C,F)          0.71
       J(D,E)          7.30
       J(D,F)          0.93
       J(E,F)          8.36
     
     BLACK,P.J. & HEFFERNAN,M.L. AUST.J.CHEM. 18, 353 (1965)

     Hz     ppm     Int.

   2336.28   7.788    987
   2334.14   7.780   1000
   2294.61   7.649    293
   2293.95   7.646    332
   2293.19   7.644    321
   2292.34   7.641    290
   2286.49   7.622    387
   2285.52   7.618    367
   2284.87   7.616    347
   2257.66   7.526    331
   2251.22   7.504    208
   2250.32   7.501    417
   2249.35   7.498    431
   2197.65   7.325    199
   2196.19   7.321    219
   2190.37   7.301    413
   2188.91   7.296    397
   2188.05   7.293    200
   2182.34   7.274    353
   2180.71   7.269    308
   2176.24   7.254    387
   2174.98   7.250    402
   2168.65   7.229    438
   2167.55   7.225    451
   2161.31   7.204    183
   2160.22   7.201    166
   2029.80   6.766    582
   2028.94   6.763    610
   2027.67   6.759    606
   2026.79   6.756    571

¹H NMR	89.56 MHz
C₈ H₆ O	0.05 ml : 0.5 ml CDCl₃
benzofuran

    Assign.     Shift(ppm)

      A             7.55
      B             7.54
      C             7.47
      D             7.25
      E             7.20
      F             6.688

     Hz     ppm     Int.

    681.56   7.611    143
    680.94   7.604    174
    679.38   7.586    150
    676.38   7.553   1000
    674.19   7.528    741
    673.25   7.518    207
    672.44   7.509    333
    671.94   7.503    408
    671.06   7.493    195
    669.94   7.481    128
    668.13   7.461    157
    667.06   7.449    217
    666.69   7.445    256
    665.81   7.435    320
    665.00   7.426    178
    663.31   7.407     63
    662.38   7.396     66
    658.38   7.352     55
    656.00   7.325    141
    652.94   7.291     71
    651.25   7.272    430
    649.50   7.253    572
    649.00   7.247    355
    645.81   7.211    469
    642.81   7.178    340
    641.31   7.161    240
    640.69   7.154    314
    635.75   7.099     87
    635.31   7.094     44
    600.63   6.707    556
    599.69   6.696    535
    598.38   6.682    532
    597.44   6.671    515

in CDCl3