1805-32-9

3,4-二氯苄醇(1805-32-9)核磁图(¹³CNMR)

产品名称:3,4-二氯苄醇

CAS:1805-32-9

分子式:C7H6Cl2O

分子量: 177.03

InChI:InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2

InChIKey: FVJIUQSKXOYFKG-UHFFFAOYSA-N

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

Mass

MS-NW-7525          
3,4-dichlorobenzyl alcohol
C7H6Cl2O            (Mass of molecular ion:    176)

   Source Temperature: 210 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       2.2
      29.0       8.0
      31.0       8.0
      36.0       2.0
      37.0       4.0
      38.0       5.8
      39.0       4.6
      43.0       2.9
      44.0       1.6
      49.0       2.8
      50.0      13.2
      51.0      16.4
      52.0      12.7
      52.5       1.5
      53.0       1.4
      55.0       2.2
      56.0       3.5
      57.0       1.1
      60.0       1.6
      61.0       5.1
      61.5       1.2
      62.0       5.5
      63.0       6.4
      70.0       3.9
      70.5       1.3
      71.0       1.5
      72.0       1.9
      73.0       8.2
      74.0      14.5
      75.0      27.8
      76.0       4.3
      77.0     100.0
      78.0       9.6
      84.0       4.9
      85.0       5.7
      86.0       3.4
      87.0       3.7
      87.5       3.0
      88.0       1.4
      88.5       2.0
      89.0       4.7
      97.0       2.2
      99.0       1.8
     105.0       2.0
     108.0       1.0
     109.0       8.3
     110.0       3.4
     111.0      63.3
     112.0      12.2
     113.0      58.0
     114.0       6.7
     115.0      12.9
     116.0       1.1
     123.0      10.3
     124.0       2.8
     125.0       3.8
     126.0       1.0
     133.0       1.6
     135.0       1.1
     139.0      12.1
     140.0       5.3
     141.0      96.7
     142.0       9.1
     143.0      31.1
     144.0       2.8
     145.0       6.7
     146.0       3.0
     147.0      23.7
     148.0       3.4
     149.0      13.9
     150.0       1.3
     151.0       2.3
     159.0      13.4
     160.0       1.7
     161.0       8.7
     163.0       1.7
     173.0       4.0
     175.0      15.2
     176.0      66.0
     177.0      13.9
     178.0      43.6
     179.0       5.0
     180.0       7.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₆ Cl₂ O	0.039 g : 0.5 ml CDCl₃
3,4-dichlorobenzyl alcohol

    Assign.     Shift(ppm)

      A             7.42
      B             7.39
      C             7.147
      D             4.608
      E             2.35
     
     J(A,C)=1.9HZ
     J(B,C)=8.3HZ
     J(C,D)=0.6HZ

     Hz     ppm     Int.

    666.63   7.444    522
    665.88   7.436    444
    665.50   7.431    445
    664.69   7.422    358
    663.88   7.413    448
    663.50   7.409    474
    658.63   7.355    763
    654.69   7.311     51
    652.69   7.288     33
    651.94   7.280     33
    651.81   7.278     33
    651.38   7.274     33
    650.31   7.262     31
    649.50   7.253     30
    649.13   7.248     30
    644.50   7.197    239
    643.88   7.190    405
    643.25   7.183    252
    642.56   7.175    233
    641.94   7.168    345
    641.25   7.161    198
    638.94   7.135     39
    638.38   7.128     36
    636.25   7.105    125
    635.63   7.098    208
    635.00   7.091    135
    634.31   7.083    125
    633.69   7.076    185
    633.06   7.069    108
    412.75   4.609   1000
    405.06   4.523     41
    402.81   4.498     32
    210.63   2.352    153

in CDCl3