4-Amino-3-nitrobenzotrifluoride(400-98-6) IR1
Product Name4-Amino-3-nitrobenzotrifluoride
CAS400-98-6
Molecular FormulaC7H5F3N2O2
Molecular Weight206.12
InChIInChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
InChIKey ATXBGHLILIABGX-UHFFFAOYSA-N
SmilesC1(N)=CC=C(C(F)(F)F)C=C1[N+]([O-])=O
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MassMS-IW-0061 2-nitro-4-(trifluoromethyl)aniline C7H5F3N2O2 (Mass of molecular ion: 206)
Source Temperature: 240 °C Sample Temperature: 160 °C Reservoir, 75 eV
18.0 1.6 28.0 3.6 30.0 3.4 37.0 1.0 38.0 1.9 39.0 2.2 41.0 1.4 50.0 1.5 51.0 2.3 52.0 6.0 53.0 1.1 57.0 2.1 61.0 1.2 62.0 2.7 63.0 8.4 64.0 3.4 65.0 2.5 69.0 2.9 75.0 2.9 76.0 1.4 78.0 1.5 81.0 1.3 82.0 1.0 83.0 5.2 88.0 1.7 89.0 1.6 90.0 2.2 91.0 2.6 95.0 2.3 98.0 1.5 100.0 1.0 101.0 2.3 107.0 1.0 108.0 1.1 109.0 1.3 110.0 2.6 113.0 17.9 114.0 3.4 120.0 11.3 121.0 1.2 127.0 1.1 128.0 1.7 132.0 3.4 133.0 11.0 134.0 1.0 139.0 2.1 140.0 24.0 141.0 6.0 143.0 1.7 145.0 1.1 148.0 11.6 158.0 1.5 159.0 3.7 160.0 61.6 161.0 4.9 176.0 10.4 187.0 8.5 189.0 4.3 190.0 2.6 206.0 100.0 207.0 9.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H5 F3 N2 O2 0.041 g : 0.5 ml CDCl3 2-nitro-4-(trifluoromethyl)aniline 
Assign. Shift(ppm)
A 8.421 B 7.556 C 6.933 D 6.43
Hz ppm Int.3366.46 8.424 992 3365.48 8.422 1000 3025.27 7.570 598 3023.19 7.565 595 3016.48 7.548 640 3014.40 7.543 637 3010.38 7.533 30 2775.15 6.944 922 2766.36 6.922 862 2569.09 6.429 206
in CDCl3
KBr disc
nujol mull
