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95-21-6

2-甲基苯并唑(95-21-6)核磁图(1HNMR)

产品名称: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

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    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

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

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

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

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KBr disc

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liquid film

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nujol mull

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