4-Chloro-3-nitrocinnamic acid(20797-48-2) IR2
Product Name4-Chloro-3-nitrocinnamic acid
CAS20797-48-2
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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MassMS-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
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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
KBr disc
nujol mull
