3-Methylbenzoyl chloride(1711-06-4) MS

Product Name3-Methylbenzoyl chloride

CAS 1711-06-4

Molecular FormulaC8H7ClO

Molecular Weight154.59

InChIInChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

InChIKey YHOYYHYBFSYOSQ-UHFFFAOYSA-N

SmilesC(Cl)(=O)C1=CC=CC(C)=C1

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3-Methylbenzoyl chloride(1711-06-4) MS
Mass

MS-NW-2821          
m-toluoyl chloride
C8H7ClO             (Mass of molecular ion:    154)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      37.0       1.0
      38.0       1.7
      39.0       8.0
      41.0       2.2
      45.0       1.3
      45.5       2.2
      50.0       3.8
      51.0       4.0
      52.0       1.1
      59.0       1.9
      59.5       1.4
      61.0       1.2
      62.0       2.9
      63.0       7.5
      64.0       2.3
      65.0      18.1
      66.0       1.0
      74.0       1.1
      89.0       6.9
      90.0       4.2
      91.0      61.5
      92.0       4.8
     119.0     100.0
     120.0       8.9
     154.0       7.4
     156.0       2.3

parameter in CDCl3

3-Methylbenzoyl chloride(1711-06-4) MS

¹H NMR	300 MHz
C₈ H₇ Cl O	5.0 mol% in CCl₄
m-toluoyl chloride

    Parameter     ppm  Hz

      D(A)         7.417
      D(B)         7.342
      D(C)         7.876
      D(D)         7.862
       J(A,B)          7.65
       J(A,C)          1.22
       J(A,D)          1.79
       J(B,C)          7.88
       J(B,D)          0.51
       J(C,D)          1.93
     
      D(E)         2.420
     
     YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
     SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

     Hz     ppm     Int.

   2368.51   7.895     35
   2366.64   7.889     65
   2365.22   7.884     56
   2360.55   7.868     78
   2359.49   7.865    201
   2357.96   7.860    183
   2231.11   7.437     31
   2229.64   7.432     50
   2228.02   7.427     34
   2223.51   7.412     66
   2221.93   7.406    113
   2220.36   7.401     60
   2209.81   7.366     67
   2208.70   7.362     51
   2202.66   7.342     58
   2201.65   7.339     75
   2194.95   7.316     27
   2193.99   7.313     32
    725.99   2.420   1000

in CDCl3