4,6-二硝基鄰甲酚(534-52-1)紅外圖譜(IR1)

產(chǎn)品名稱:4,6-二硝基鄰甲酚

CAS:534-52-1

分子式:C7H6N2O5

分子量: 198.13

InChI:InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

InChIKey: ZXVONLUNISGICL-UHFFFAOYSA-N

Smiles:C1(O)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C

¹HNMR

IR1

IR2

Mass

MS-NW-0188          
4,6-dinitro-o-cresol
C7H6N2O5            (Mass of molecular ion:    198)

   Source Temperature: 150 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      27.0       5.3
      28.0       1.9
      29.0       1.2
      30.0      13.3
      37.0       1.3
      38.0       3.1
      39.0      13.6
      40.0       2.2
      41.0       1.0
      43.0       4.0
      50.0      11.1
      51.0      26.3
      52.0      11.2
      53.0      17.6
      54.0       1.1
      55.0       1.8
      61.0       1.0
      62.0       3.0
      63.0       5.4
      64.0       3.2
      65.0       7.5
      66.0       4.9
      67.0       9.7
      68.0       1.8
      69.0       1.7
      74.0       3.7
      75.0       3.3
      76.0       5.0
      77.0      10.8
      78.0       4.9
      79.0       2.8
      80.0       1.2
      92.0       1.1
      93.0       8.7
      94.0       2.3
     104.0       2.4
     105.0      27.4
     106.0      14.9
     107.0       4.9
     121.0      22.8
     122.0       2.8
     134.0       2.3
     151.0       1.0
     152.0       3.0
     168.0       8.2
     180.0       1.3
     181.0       1.7
     182.0       1.8
     198.0     100.0
     199.0       9.1
     200.0       1.4

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₆ N₂ O₅	0.041 g : 0.5 ml DMSO-d₆
4,6-dinitro-o-cresol

    Assign.     Shift(ppm)

      A             8.569
      B             8.350
      C             5.1
      D             2.335

     Hz     ppm     Int.

   3426.15   8.573    218
   3423.34   8.566    233
   3338.99   8.355    167
   3338.26   8.353    190
   3336.18   8.348    175
   3335.33   8.346    180
   2045.53   5.119     43
    933.35   2.336   1000

¹H NMR	89.56 MHz
C₇ H₆ N₂ O₅	0.035 g : 0.5 ml DMSO-d₆
4,6-dinitro-o-cresol

    Assign.     Shift(ppm)

      A             9.0
      B             8.574
      C             8.358
      D             2.336
     
     J(B,C)=2.9HZ
     J(B,D)=0.6HZ
     J(C,D)=0.9HZ

     Hz     ppm     Int.

    804.69   8.985     32
    770.00   8.598    169
    769.44   8.592    175
    767.13   8.566    227
    766.56   8.560    240
    763.75   8.528     33
    750.44   8.380    193
    749.56   8.370    209
    747.56   8.348    166
    746.69   8.338    165
    214.88   2.400     33
    214.56   2.396     33
    210.06   2.346    710
    209.31   2.338   1000
    208.69   2.331    759
    203.88   2.277     47
    202.81   2.265     34
    202.06   2.257     29

KBr disc

nujol mull

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