95-21-6

2-甲基苯并唑(95-21-6)紅外圖譜(IR3)

產(chǎn)品名稱:2-甲基苯并唑

CAS:95-21-6

分子式:C8H7NO

分子量: 133.15

InChI:InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

InChIKey: DQSHFKPKFISSNM-UHFFFAOYSA-N

Smiles:O1C2=CC=CC=C2N=C1C

Mass

MS-NW-3466          
2-methylbenzoxazole
C8H7NO              (Mass of molecular ion:    133)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       1.3
      26.0       1.7
      27.0       1.9
      28.0       1.1
      37.0       2.2
      38.0       6.3
      39.0       3.6
      41.0       1.3
      42.0       1.3
      43.0       1.9
      50.0       2.5
      51.0       4.2
      52.0       3.7
      52.5       4.5
      53.0       1.9
      61.0       1.3
      62.0       4.0
      63.0      20.2
      64.0      24.6
      65.0       6.3
      66.5       1.4
      76.0       1.4
      77.0       2.6
      78.0      12.7
      79.0       3.0
      90.0       1.0
      91.0       2.0
      92.0      10.0
      93.0       4.0
     104.0      12.4
     105.0      12.7
     106.0       1.3
     132.0       3.5
     133.0     100.0
     134.0       9.8

90 MHz in CDCl3

parameter in acetone

parameter in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₇ N O	0.04 ml : 0.5 ml CDCl₃
2-methylbenzoxazole

    Assign.     Shift(ppm)

      A             7.69
      B             7.49
      C     *1      7.32
      D     *1      7.34
      E             2.661

     Hz     ppm     Int.

    694.50   7.755     42
    693.94   7.749     44
    690.94   7.715     61
    689.44   7.699     44
    687.44   7.676     48
    685.44   7.654     69
    684.81   7.647     73
    677.38   7.564     35
    676.75   7.557     33
    674.25   7.529     37
    672.88   7.514     36
    671.06   7.493     75
    667.94   7.459    100
    667.19   7.450     90
    663.56   7.410     76
    659.44   7.364    195
    657.63   7.343     48
    656.31   7.329    106
    655.81   7.323    116
    653.88   7.302     95
    652.88   7.290     68
    650.06   7.259    115
    238.31   2.661   1000
    234.56   2.620     31

¹H NMR	300 MHz
C₈ H₇ N O	in acetone
2-methylbenzoxazole

    Parameter     ppm  Hz

      D(A)         7.597
      D(B)         7.310
      D(C)         7.322
      D(D)         7.537
       J(A,B)          8.04
       J(A,C)          1.19
       J(A,D)          0.70
       J(B,C)          7.54
       J(B,D)          1.10
       J(C,D)          8.13
     
      D(E)         2.588
     
     TOBIASON,F.L. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 23A,
     1385 (1967)

     Hz     ppm     Int.

   2284.25   7.614     47
   2283.59   7.612     50
   2281.89   7.606     40
   2278.98   7.597     75
   2277.47   7.592     45
   2275.02   7.583     58
   2274.36   7.581     60
   2270.74   7.569     14
   2270.13   7.567     11
   2266.32   7.554     47
   2265.66   7.552     46
   2263.35   7.544     40
   2261.75   7.539     70
   2258.65   7.529     46
   2257.09   7.524     64
   2256.48   7.522     59
   2253.42   7.511     11
   2204.77   7.349     23
   2199.68   7.332    106
   2198.79   7.329    108
   2197.28   7.324     82
   2194.93   7.316    102
   2194.27   7.314    100
   2191.92   7.306     74
   2190.27   7.301     93
   2189.71   7.299     92
   2184.44   7.281     16
    776.41   2.588   1000

¹H NMR	300 MHz
C₈ H₇ N O	5 mol% in DMSO-d₆
2-methylbenzoxazole

    Parameter     ppm  Hz

      D(A)         7.67
      D(B)         7.34
      D(C)         7.35
      D(D)         7.64
       J(A,B)          8.33
       J(A,C)          0.53
       J(A,D)          0.74
       J(B,C)          7.23
       J(B,D)          1.61
       J(C,D)          8.01
     
      D(E)         2.58
     
     KATRITZKY,A.R. & TAKEUCHI,Y. ORG.MAGN.RESON. 2, 569 (1970)

     Hz     ppm     Int.

   2308.94   7.696     11
   2305.36   7.685     59
   2303.98   7.680     45
   2300.84   7.669     70
   2299.12   7.664     56
   2297.07   7.657    116
   2296.69   7.656    116
   2294.07   7.647     57
   2292.40   7.641     66
   2289.63   7.632     49
   2287.68   7.626     70
   2284.63   7.615     12
   2213.32   7.378     23
   2210.89   7.370     15
   2207.93   7.360    155
   2206.21   7.354     90
   2203.64   7.345    102
   2202.64   7.342    103
   2200.83   7.336     81
   2199.06   7.330    100
   2198.40   7.328     97
   2195.39   7.318     10
   2193.73   7.312     18
    774.02   2.580   1000

in CDCl3