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529-19-1

邻甲基苯腈(529-19-1)Raman光谱

产品名称:邻甲基苯腈

CAS:529-19-1

分子式:C8H7N

分子量: 117.15

InChI:InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

InChIKey: NWPNXBQSRGKSJB-UHFFFAOYSA-N

Smiles:C(#N)C1=CC=CC=C1C

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    Mass

    MS-NW-0823          
    o-tolunitrile
    C8H7N               (Mass of molecular ion:    117)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          27.0       1.8
          37.0       2.3
          38.0       3.3
          39.0       8.8
          40.0       1.0
          50.0       4.6
          51.0       5.2
          52.0       1.7
          57.5       1.0
          58.5       2.0
          61.0       2.2
          62.0       4.6
          63.0      10.1
          64.0       4.8
          65.0       2.2
          74.0       1.1
          75.0       2.4
          76.0       2.1
          77.0       1.1
          87.0       1.4
          88.0       2.4
          89.0      22.3
          90.0      36.3
          91.0       4.8
         114.0       1.1
         115.0       1.3
         116.0      47.5
         117.0     100.0
         118.0       9.2
    

parameter in CDCl3

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    1H NMR 300 MHz
    C8 H7 N 5.0 mol% in CCl4
    o-tolunitrile
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.265 D(B) 7.408 D(C) 7.220 D(D) 7.525 J(A,B) 7.77 J(A,C) 1.23 J(A,D) 0.57 J(B,C) 7.62 J(B,D) 1.40 J(C,D) 7.73 D(E) 2.54 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

         Hz     ppm     Int.
    

       2262.50   7.542     51
       2261.94   7.540     57
       2261.11   7.537     60
       2260.60   7.535     56
       2254.84   7.516     61
       2254.33   7.514     66
       2253.40   7.511     72
       2252.93   7.510     69
       2231.38   7.438     33
       2229.99   7.433     32
       2223.72   7.412     79
       2222.28   7.408     74
       2216.05   7.387     63
       2214.66   7.382     58
       2183.45   7.278     71
       2182.70   7.276     87
       2182.19   7.274     78
       2176.20   7.254     50
       2175.69   7.252     57
       2174.85   7.249     64
       2173.83   7.246     81
       2172.48   7.242     51
       2166.21   7.221     90
       2164.91   7.216     80
       2158.60   7.195     38
       2157.34   7.191     35
        762.01   2.540   1000
    

in CDCl3

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liquid film

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4880 A,200 M,liquid

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