4-METHOXY-3-NITROBENZOTRIFLUORIDE(394-25-2) IR1
Product Name4-METHOXY-3-NITROBENZOTRIFLUORIDE
CAS394-25-2
Molecular FormulaC8H6F3NO3
Molecular Weight221.13
InChIInChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
InChIKey MAAFHLOZHBKYTG-UHFFFAOYSA-N
SmilesC1(OC)=CC=C(C(F)(F)F)C=C1[N+]([O-])=O
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MassMS-NW-8792 2-nitro-4-(trifluoromethyl)anisole C8H6F3NO3 (Mass of molecular ion: 221)
Source Temperature: 270 °C Sample Temperature: 120 °C Reservoir, 75 eV
15.0 2.7 28.0 3.3 29.0 2.0 30.0 8.8 31.0 7.7 37.0 1.5 38.0 2.4 39.0 1.9 50.0 7.9 51.0 6.2 53.0 4.2 56.0 1.0 57.0 4.6 61.0 2.2 62.0 7.3 63.0 32.7 64.0 2.5 65.0 1.2 68.0 1.2 69.0 6.4 70.0 1.5 74.0 5.1 75.0 16.3 76.0 4.9 77.0 3.7 78.0 2.4 79.0 1.8 81.0 6.5 82.0 3.0 83.0 3.3 87.0 1.5 88.0 1.8 93.0 1.7 94.0 3.8 95.0 18.4 96.0 3.3 99.0 2.5 100.0 1.4 101.0 2.9 106.0 1.9 107.0 3.6 110.0 3.4 112.0 3.7 113.0 10.5 114.0 2.0 115.0 3.4 119.0 3.2 120.0 6.7 123.0 1.4 125.0 12.1 126.0 23.0 127.0 15.6 128.0 1.7 129.0 1.4 131.0 1.5 132.0 33.7 133.0 9.9 141.0 13.5 142.0 1.7 143.0 8.6 144.0 4.2 145.0 84.7 146.0 28.1 147.0 9.5 148.0 6.7 149.0 1.2 159.0 1.2 160.0 65.3 161.0 46.8 162.0 6.0 163.0 22.3 164.0 2.8 174.0 100.0 175.0 9.7 176.0 1.7 177.0 1.1 188.0 1.1 191.0 73.6 192.0 10.7 202.0 19.2 203.0 1.8 205.0 1.1 207.0 3.4 221.0 62.8 222.0 6.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H6 F3 N O3 0.05 g : 0.5 ml CDCl3 2-nitro-4-(trifluoromethyl)anisole 
Assign. Shift(ppm)
A 8.113 B 7.81 C 7.250 D 4.045
Hz ppm Int.727.81 8.127 98 725.63 8.103 106 705.81 7.881 54 705.25 7.875 52 704.19 7.863 37 703.50 7.856 44 703.00 7.850 39 697.00 7.783 71 696.44 7.777 68 695.50 7.766 48 694.69 7.757 61 694.06 7.750 52 652.50 7.286 141 643.75 7.188 73 368.06 4.110 24 362.31 4.046 1000
in CDCl3
KBr disc
liquid film
