262-12-4

二苯并-对-二恶英(262-12-4)红外图谱(IR2)

产品名称:二苯并-对-二恶英

CAS:262-12-4

分子式:C12H8O2

分子量: 184.19

InChI:InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChIKey: NFBOHOGPQUYFRF-UHFFFAOYSA-N

Smiles:O1C2=CC=CC=C2OC2=CC=CC=C12

Mass

MS-IW-1130          
dibenzodioxin
C12H8O2             (Mass of molecular ion:    184)

   Source Temperature: 130 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      50.0       1.5
      51.0       2.5
      52.0       1.5
      63.0       2.0
      64.0       2.1
      75.0       1.0
      76.0       1.4
      77.0       1.0
      92.0      10.1
      92.5       1.2
     102.0       3.8
     127.0       3.9
     128.0      13.3
     129.0       1.5
     155.0       3.9
     156.0       2.7
     184.0     100.0
     185.0      13.2
     186.0       1.2

parameter in CDCl3

¹H NMR	300 MHz
C₁₂ H₈ O₂	in CDCl₃
dibenzodioxin

    Parameter     ppm  Hz

      D(A)         6.87
      D(B)         6.82
       J(A,A')         0.5
       J(A,B)          8.2
       J(A,B')         1.5
       J(A',B)         1.5
       J(A',B')        8.2
       J(B,B')         6.2
     
     SHARPLESS,N.E. ET AL. ORG.MAGN.RESON. 6, 115 (1974)

     Hz     ppm     Int.

   2069.91   6.900     41
   2068.73   6.896     60
   2066.82   6.889    288
   2063.43   6.878    430
   2061.57   6.872    337
   2059.98   6.867    448
   2057.50   6.858    925
   2057.04   6.857   1000
   2054.88   6.850    408
   2052.12   6.840    408
   2049.96   6.833    999
   2049.50   6.832    923
   2047.02   6.823    448
   2045.44   6.818    337
   2043.57   6.812    430
   2040.18   6.801    288
   2038.27   6.794     59
   2037.09   6.790     41

KBr disc