2-CHLORO-5-NITROCINNAMIC ACID(36015-19-7) IR1
Product Name2-CHLORO-5-NITROCINNAMIC ACID
CAS36015-19-7
Molecular FormulaC9H6ClNO4
Molecular Weight227.6
InChIInChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)
InChIKey IHTLKLSRRSWIGD-UHFFFAOYSA-N
SmilesC(O)(=O)C=CC1=CC([N+]([O-])=O)=CC=C1Cl
-
MassMS-IW-1763 2-chloro-5-nitrocinnamic acid C9H6ClNO4 (Mass of molecular ion: 227)
Source Temperature: 140 °C Sample Temperature: 90 °C Direct, 75 eV
30.0 1.4 39.0 1.3 45.0 2.0 50.0 4.3 51.0 5.4 61.0 1.1 62.0 2.2 63.0 4.8 73.0 1.6 74.0 7.3 75.0 10.0 76.0 1.7 77.0 2.1 87.0 1.0 89.0 9.8 90.0 3.4 98.0 2.2 99.0 5.7 100.0 3.7 101.0 7.4 102.0 4.9 118.0 3.9 125.0 4.2 127.0 1.4 134.0 3.0 135.0 2.9 136.0 8.1 137.0 1.6 138.0 2.6 146.0 35.6 147.0 3.8 152.0 1.0 163.0 1.0 182.0 1.4 192.0 100.0 193.0 10.6 194.0 1.3 210.0 1.7 227.0 16.3 228.0 1.7 229.0 5.3
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C9 H6 Cl N O4 0.036 g : 0.5 ml DMSO-d6 2-chloro-5-nitrocinnamic acid 
Assign. Shift(ppm)
A 12.9 B 8.637 C 8.222 D 7.832 E 7.810 F 6.828 J(E,F)=16.0HZ
Hz ppm Int.5142.09 12.867 23 3453.35 8.641 760 3450.57 8.634 790 3292.23 8.238 460 3289.67 8.232 438 3286.03 8.223 31 3283.47 8.216 518 3280.69 8.209 531 3274.49 8.194 23 3273.00 8.190 24 3134.53 7.844 1000 3129.83 7.832 815 3125.56 7.821 908 3120.86 7.809 34 3118.72 7.804 24 3113.80 7.792 860 2736.65 6.848 975 2720.63 6.808 869
in DMSO-d6
KBr disc
nujol mull
