2-Amino-5-nitrobenzotrifluoride(121-01-7) IR3
Product Name2-Amino-5-nitrobenzotrifluoride
CAS121-01-7
Molecular FormulaC7H5F3N2O2
Molecular Weight206.12
InChIInChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2
InChIKey HOTZLWVITTVZGY-UHFFFAOYSA-N
SmilesC1(N)=CC=C([N+]([O-])=O)C=C1C(F)(F)F
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MassMS-NW-2254 4-nitro-2-(trifluoromethyl)aniline C7H5F3N2O2 (Mass of molecular ion: 206)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.5 28.0 4.0 30.0 7.5 31.0 1.4 37.0 1.7 38.0 3.2 39.0 3.8 40.0 1.1 41.0 4.5 44.0 1.6 46.0 2.9 50.0 2.4 51.0 3.6 52.0 8.8 53.0 2.1 54.0 1.1 57.0 1.8 61.0 2.2 62.0 4.5 63.0 15.2 64.0 4.3 65.0 3.6 66.0 4.6 69.0 2.8 70.0 1.4 74.0 1.3 75.0 5.4 76.0 1.4 77.0 1.7 78.0 3.6 81.0 2.3 83.0 4.7 87.0 1.3 88.0 2.6 89.0 2.5 90.0 4.7 91.0 3.4 93.0 1.0 95.0 8.0 96.0 1.1 99.0 1.2 100.0 2.1 101.0 4.2 102.0 1.3 105.0 1.4 108.0 2.7 109.0 1.4 110.0 1.2 112.0 2.0 113.0 16.3 114.0 4.8 115.0 2.2 120.0 18.4 121.0 2.2 128.0 20.0 129.0 2.2 132.0 1.9 133.0 10.5 134.0 1.0 139.0 3.1 140.0 22.7 141.0 4.6 156.0 18.7 157.0 1.6 159.0 1.5 160.0 45.7 161.0 3.9 176.0 29.5 177.0 2.5 186.0 1.4 187.0 9.6 190.0 5.2 206.0 100.0 207.0 8.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H5 F3 N2 O2 0.011 g : 0.5 ml CDCl3 4-nitro-2-(trifluoromethyl)aniline 
Assign. Shift(ppm)
A 8.396 B 8.181 C 6.770 D 4.9 J(A,B)=2.6HZ. J(B,C)=9.0HZ.
Hz ppm Int.753.38 8.413 752 750.88 8.385 1000 748.56 8.359 98 748.00 8.352 78 747.38 8.346 53 738.63 8.248 544 736.00 8.218 398 729.75 8.149 586 727.13 8.119 483 725.13 8.097 63 610.63 6.819 937 608.38 6.793 92 601.44 6.716 818 599.00 6.689 59 439.06 4.903 305
in CDCl3
CCl4 solution
KBr disc
nujol mull
