3-(3-PYRIDYL)ACRYLIC ACID(19337-97-4) IR2

Product Name3-(3-PYRIDYL)ACRYLIC ACID

CAS 19337-97-4

Molecular FormulaC8H7NO2

Molecular Weight149.15

InChIInChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+

InChIKey VUVORVXMOLQFMO-ONEGZZNKSA-N

SmilesC(O)(=O)/C=C/C1=CC=CN=C1

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Mass

MS-IW-4913          
trans-3-(3-pyridyl)acrylic acid
C8H7NO2             (Mass of molecular ion:    149)

   Source Temperature: 160 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       1.6
      26.0       1.9
      27.0       3.0
      28.0       3.0
      37.0       2.2
      38.0       4.7
      39.0       6.8
      40.0       1.8
      45.0       3.7
      46.5       3.6
      49.0       1.8
      50.0      18.0
      51.0      33.2
      52.0      11.2
      53.0       2.2
      55.0       1.2
      62.0       1.4
      63.0       2.8
      64.0       1.1
      65.0       4.9
      66.0       6.6
      67.0       2.7
      68.0       1.2
      73.0       1.0
      74.0       4.6
      75.0       5.2
      76.0      12.4
      77.0      19.6
      78.0      13.8
      79.0       9.1
      80.0       1.7
      92.0       7.2
      93.0      11.7
      94.0       2.8
      95.0       1.6
     102.0       3.0
     103.0      34.5
     104.0      35.2
     105.0       3.9
     106.0       1.6
     108.0       1.6
     120.0      40.0
     121.0      36.9
     122.0       3.0
     131.0      14.3
     132.0      24.7
     133.0       2.3
     148.0      27.6
     149.0     100.0
     150.0       9.9

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₇ N O₂	0.038 g : 0.5 ml DMSO-d₆
trans-3-(3-pyridyl)acrylic acid

    Assign.     Shift(ppm)

      A            12.6
      B             8.870
      C             8.600
      D             8.159
      E             7.644
      F             7.46
      G             6.713
     
     J(E,G)=16.1HZ. J(C,F)=4.7HZ. J(B,D)=1.8HZ. J(C,D)=1.7HZ. J(D,F)=8.0HZ.

     Hz     ppm     Int.

    795.45   8.882    319
    793.57   8.861    360
    773.66   8.639    232
    772.12   8.622    282
    768.96   8.586    279
    767.33   8.568    295
    737.00   8.230    138
    735.29   8.211    224
    733.50   8.191    142
    733.07   8.186    132
    729.05   8.141    182
    727.26   8.121    291
    725.55   8.102    164
    725.12   8.097    171
    694.27   7.753    384
    678.13   7.572    572
    674.19   7.528    246
    673.85   7.525    248
    669.41   7.475    215
    669.07   7.471    218
    665.82   7.435    196
    661.04   7.381    180
    607.80   6.787   1000
    591.65   6.607    696

in DMSO-d6