529-19-1

鄰甲基苯腈(529-19-1)質(zhì)譜(MS)

產(chǎn)品名稱:鄰甲基苯腈

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

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

¹H NMR	300 MHz
C₈ H₇ N	5.0 mol% in CCl₄
o-tolunitrile

    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