間苯二甲酸(121-91-5)Raman光譜

產品名稱:間苯二甲酸

CAS:121-91-5

分子式:C8H6O4

分子量: 166.13

InChI:InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChIKey: QQVIHTHCMHWDBS-UHFFFAOYSA-N

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

Mass

MS-NW-8142          
isophthalic acid
C8H6O4              (Mass of molecular ion:    166)

   Source Temperature: 150 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       1.9
      27.0       1.4
      28.0       1.5
      37.0       1.5
      38.0       2.8
      39.0      10.3
      44.0       1.3
      45.0       3.6
      50.0      12.6
      51.0       9.9
      52.0       2.8
      53.0       2.4
      63.0       1.7
      64.0       1.3
      65.0      35.2
      66.0       3.6
      73.0       1.1
      74.0       6.5
      75.0       8.2
      76.0       9.1
      77.0       7.2
      78.0       1.0
      92.0       1.4
      93.0       5.3
     103.0       2.2
     104.0       1.3
     105.0       2.6
     121.0      33.8
     122.0       3.2
     138.0       1.0
     149.0     100.0
     150.0       9.0
     166.0      83.3
     167.0       7.7
     168.0       1.1

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₆ O₄	0.049 g : 0.5 ml DMSO-d₆
isophthalic acid

    Assign.     Shift(ppm)

      A            13.
      B             8.551
      C             8.212
      D             7.683

     Hz     ppm     Int.

   1184.16  13.222    108
    767.50   8.570    384
    766.22   8.556    786
    764.51   8.537    558
    741.27   8.277    595
    740.67   8.271    693
    739.65   8.259    544
    738.88   8.251    563
    733.41   8.190    936
    731.62   8.170   1000
    695.13   7.762    464
    692.14   7.729     30
    691.37   7.720     30
    688.04   7.683    398
    687.52   7.677    419
    686.84   7.670    394
    679.75   7.590    261
    679.32   7.586    245

¹H NMR	399.65 MHz
C₈ H₆ O₄	0.037 g : 0.5 ml DMSO-d₆
isophthalic acid

    Assign.     Shift(ppm)

      A            13.3
      B             8.545
      C             8.218
      D             7.684

     Hz     ppm     Int.

   5322.82  13.319    110
   3416.97   8.550    417
   3415.69   8.547    685
   3415.14   8.546    664
   3413.86   8.543    406
   3289.49   8.231    965
   3287.66   8.227    914
   3281.61   8.212    974
   3279.96   8.208   1000
   3079.03   7.705    322
   3078.66   7.704    310
   3074.63   7.694     37
   3070.97   7.685    579
   3067.49   7.676     31
   3066.94   7.675     29
   3063.46   7.666    277
   3063.09   7.665    285

in DMSO-d6