81560-32-9

4-丁氧基鄰苯二甲腈(81560-32-9)紅外圖譜(IR1)

產(chǎn)品名稱:4-丁氧基鄰苯二甲腈

CAS:81560-32-9

分子式:C12H12N2O

分子量: 200.24

InChI:InChI=1S/C12H12N2O/c1-2-3-6-15-12-5-4-10(8-13)11(7-12)9-14/h4-5,7H,2-3,6H2,1H3

InChIKey: AVGCGXBXMPWLOW-UHFFFAOYSA-N

Smiles:C1(C#N)=CC=C(OCCCC)C=C1C#N

Mass

MS-NW-9735          
4-butoxyphthalonitrile
C12H12N2O           (Mass of molecular ion:    200)

   Source Temperature: 160 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      26.0       1.0
      27.0      12.1
      28.0       5.0
      29.0      51.8
      30.0       1.3
      37.0       1.7
      38.0       1.8
      39.0      11.8
      40.0       1.6
      41.0      70.0
      42.0       3.0
      50.0       1.9
      51.0       1.7
      52.0       1.6
      53.0       1.7
      55.0       6.6
      56.0      68.8
      57.0     100.0
      58.0       4.9
      62.0       2.2
      63.0       2.5
      64.0       4.2
      75.0       1.9
      76.0       2.5
      88.0       2.3
      89.0       2.7
     100.0       5.6
     101.0       1.5
     102.0       1.1
     115.0       3.7
     116.0       6.2
     117.0       1.0
     127.0       9.5
     128.0       1.5
     129.0       2.0
     143.0       1.4
     144.0      60.8
     145.0      78.6
     146.0       7.5
     157.0       7.4
     158.0       1.2
     200.0      87.4
     201.0      25.1
     202.0       2.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₂ N₂ O	0.030 g : 0.5 ml CDCl₃
4-butoxyphthalonitrile

    Assign.     Shift(ppm)

      A             7.716
      B             7.268
      C             7.199
      D             4.067
      E             1.817
      F             1.507
      G             0.994

     Hz     ppm     Int.

   3088.26   7.728    330
   3079.47   7.706    361
   2906.13   7.272    301
   2903.56   7.266    356
   2882.45   7.213    233
   2879.88   7.207    192
   2873.78   7.191    208
   2871.09   7.185    180
   1632.08   4.084    288
   1625.61   4.068    570
   1619.14   4.052    285
    741.21   1.855     65
    734.74   1.839    168
    731.45   1.831     64
    728.27   1.823    164
    727.42   1.821    181
    725.71   1.816    133
    721.80   1.807     74
    720.70   1.804    101
    719.48   1.801    176
    713.13   1.785     78
    620.61   1.553     42
    613.16   1.535    135
    607.30   1.520     84
    605.59   1.516    200
    599.98   1.502     86
    598.02   1.497    206
    592.65   1.483     42
    590.58   1.478    131
    583.25   1.460     39
    404.30   1.012    504
    396.97   0.994   1000
    389.53   0.975    431

in CDCl3