4-Chloro-3-nitrocinnamic acid(20797-48-2) IR2

Product Name4-Chloro-3-nitrocinnamic acid

CAS 20797-48-2

Molecular FormulaC9H6ClNO4

Molecular Weight227.6

InChIInChI=1S/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)

InChIKey QBDALTIMHOITIU-UHFFFAOYSA-N

SmilesC(O)(=O)C=CC1=CC=C(Cl)C([N+]([O-])=O)=C1

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Mass

MS-IW-1762          
4-chloro-3-nitrocinnamic acid
C9H6ClNO4           (Mass of molecular ion:    227)

   Source Temperature: 140 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      28.0       1.0
      30.0       3.4
      38.0       1.2
      39.0       2.5
      45.0       2.8
      49.0       1.0
      50.0       6.3
      51.0       8.3
      52.0       1.1
      53.0       1.1
      61.0       1.5
      62.0       2.7
      63.0       6.4
      64.0       1.0
      65.0       1.0
      68.0       1.1
      69.0       3.8
      73.0       2.7
      74.0       8.5
      75.0      15.3
      76.0       2.4
      77.0       6.4
      78.0       1.4
      84.0       1.3
      85.0       1.5
      86.0       1.4
      87.0       1.5
      89.0      15.0
      90.0       4.7
      97.0       1.3
      98.0       2.5
      99.0       9.8
     100.0       4.2
     101.0      14.0
     102.0       9.6
     110.0       1.3
     111.0       1.3
     113.0       2.3
     117.0       2.0
     118.0       6.9
     123.0       1.7
     125.0      13.5
     126.0       1.5
     127.0       4.7
     134.0       2.3
     135.0       8.0
     136.0      15.4
     137.0       4.4
     138.0       5.5
     139.0       1.1
     141.0       2.4
     145.0       1.5
     146.0       1.4
     151.0       1.5
     152.0       5.4
     153.0       1.9
     154.0       2.0
     163.0       5.5
     164.0       3.2
     165.0       2.1
     166.0       4.6
     168.0       1.3
     169.0       1.0
     180.0      29.9
     181.0      10.1
     182.0      12.1
     183.0       3.8
     184.0       1.0
     192.0       1.4
     208.0       1.2
     209.0       1.2
     210.0      29.8
     211.0       4.1
     212.0      10.2
     213.0       1.3
     226.0       5.8
     227.0     100.0
     228.0      12.3
     229.0      33.5
     230.0       3.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₆ Cl N O₄	0.038 g : 0.5 ml DMSO-d₆
trans-4-chloro-3-nitrocinnamic acid

    Assign.     Shift(ppm)

      A            12.7
      B             8.438
      C             8.043
      D             7.812
      E             7.656
      F             6.746
     
     J(E,F)=16.2HZ

     Hz     ppm     Int.

   5069.44  12.685     28
   3373.64   8.442    751
   3371.51   8.437    769
   3220.22   8.058    351
   3218.30   8.053    344
   3215.09   8.045     34
   3211.46   8.036    423
   3209.53   8.031    416
   3129.83   7.832     28
   3125.98   7.822    934
   3121.92   7.812     42
   3117.65   7.801    794
   3113.59   7.791     28
   3068.29   7.678    613
   3052.26   7.638    673
   2704.17   6.767   1000
   2687.93   6.726    928

in DMSO-d6