122-01-0

對氯苯甲酰氯(122-01-0)Raman光譜

產(chǎn)品名稱:對氯苯甲酰氯

CAS:122-01-0

分子式:C7H4Cl2O

分子量: 175.01

InChI:InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H

InChIKey: RKIDDEGICSMIJA-UHFFFAOYSA-N

Smiles:C(Cl)(=O)C1=CC=C(Cl)C=C1

Mass

MS-NW-3529          
p-chlorobenzoyl chloride
C7H4Cl2O            (Mass of molecular ion:    174)

   Source Temperature: 290 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      36.0       1.3
      37.0       2.9
      37.5       1.2
      38.0       4.1
      49.0       1.6
      50.0      14.4
      51.0       5.0
      55.5       1.1
      61.0       1.4
      69.5       1.7
      73.0       2.0
      74.0       7.4
      75.0      27.0
      76.0       7.1
      85.0       3.2
      87.0       1.0
     104.0       1.1
     110.0       1.0
     111.0      41.0
     112.0       3.2
     113.0      13.4
     139.0     100.0
     140.0       7.8
     141.0      31.3
     142.0       2.6
     174.0       5.1
     176.0       3.3

parameter in cyclohexane

90 MHz in CDCl3

¹H NMR	300 MHz
C₇ H₄ Cl₂ O	in cyclohexane
p-chlorobenzoyl chloride

    Parameter     ppm  Hz

      D(A)         7.423
      D(B)         8.036
       J(A,A')         2.3
       J(A,B)          8.5
       J(A,B')         0.5
       J(A',B)         0.5
       J(A',B')        8.5
       J(B,B')         2.3
     
     MARTIN,J. & DAILEY,B.P. J.CHEM.PHYS. 37, 2594 (1962)

     Hz     ppm     Int.

   2417.80   8.059    119
   2415.37   8.051    901
   2413.24   8.044    334
   2408.59   8.029    351
   2406.44   8.021    999
   2404.02   8.013    137
   2233.69   7.446    137
   2231.27   7.438   1000
   2229.11   7.430    351
   2224.47   7.415    334
   2222.34   7.408    901
   2219.90   7.400    119

¹H NMR	89.56 MHz
C₇ H₄ Cl₂ O	0.04 ml : 0.5 ml CDCl₃
p-chlorobenzoyl chloride

    Assign.     Shift(ppm)

      A             8.030
      B             7.476

     Hz     ppm     Int.

    726.94   8.117     75
    724.50   8.090    749
    722.44   8.067    251
    717.69   8.014    266
    715.56   7.990    996
    713.25   7.964    153
    675.88   7.547    132
    673.56   7.521   1000
    671.38   7.497    287
    669.69   7.478     27
    666.69   7.445    237
    664.56   7.421    737
    662.19   7.394     91

in CDCl3