623-03-0

对氯苯腈(623-03-0)Raman光谱

产品名称:对氯苯腈

CAS:623-03-0

分子式:C7H4ClN

分子量: 137.57

InChI:InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H

InChIKey: GJNGXPDXRVXSEH-UHFFFAOYSA-N

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

Mass

MS-NW-1391          
p-chlorobenzonitrile
C7H4ClN             (Mass of molecular ion:    137)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       1.2
      37.0       2.9
      38.0       2.0
      39.0       1.0
      49.0       2.0
      50.0      11.5
      50.5       2.1
      51.0       7.2
      52.0       1.4
      61.0       1.2
      62.0       1.2
      68.5       2.9
      73.0       2.7
      74.0       4.6
      75.0      11.7
      76.0       6.5
      86.0       1.0
      99.0       1.7
     100.0       2.1
     101.0       2.8
     102.0      30.4
     103.0       2.6
     110.0       2.3
     137.0     100.0
     138.0       8.0
     139.0      32.8
     140.0       2.6

90 MHz in CDCl3

parameter in cyclohexane

¹H NMR	89.56 MHz
C₇ H₄ Cl N	0.038 g : 0.5 ml CDCl₃
p-chlorobenzonitrile

    Assign.     Shift(ppm)

      A             7.590
      B             7.479

     Hz     ppm     Int.

    688.13   7.684     40
    686.69   7.668    339
    685.88   7.659    190
    684.31   7.641    144
    683.00   7.627     24
    680.19   7.595    207
    677.81   7.569   1000
    676.31   7.552    276
    673.25   7.518    263
    671.75   7.501    962
    669.38   7.475    221
    665.25   7.428    138
    663.63   7.410    198
    662.88   7.402    341
    661.38   7.385     45
    146.13   1.632     41

¹H NMR	300 MHz
C₇ H₄ Cl N	in cyclohexane
p-chlorobenzonitrile

    Parameter     ppm  Hz

      D(A)         7.369
      D(B)         7.469
       J(A,A')         2.1
       J(A,B)          8.4
       J(A,B')         0.4
       J(A',B)         0.4
       J(A',B')        8.4
       J(B,B')         2.1
     
     MARTIN,J. & DAILEY,B.P. J.CHEM.PHYS. 37, 2594 (1962)

     Hz     ppm     Int.

   2247.78   7.493     77
   2245.67   7.486    544
   2243.72   7.479    217
   2238.95   7.463    294
   2236.93   7.456   1000
   2234.89   7.450    167
   2216.52   7.388    167
   2214.47   7.382   1000
   2212.46   7.375    294
   2207.68   7.359    217
   2205.73   7.352    544
   2203.62   7.345     77

in CDCl3