2-Amino-5-fluorobenzotrifluoride(393-39-5) 1H NMR
Product Name2-Amino-5-fluorobenzotrifluoride
CAS393-39-5
Molecular FormulaC7H5F4N
Molecular Weight179.11
InChIInChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
InChIKey LRCQLCWUUBSUOY-UHFFFAOYSA-N
SmilesC1(N)=CC=C(F)C=C1C(F)(F)F
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MassMS-IW-2189 4-fluoro-2-(trifluoromethyl)aniline C7H5F4N (Mass of molecular ion: 179)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
28.0 2.9 31.0 2.9 37.0 1.0 38.0 1.2 39.0 1.3 46.0 1.2 50.0 1.6 51.0 1.7 52.0 3.2 54.5 2.2 56.0 2.1 57.0 5.5 61.0 1.6 62.0 2.2 63.0 7.3 64.0 1.3 66.0 1.5 69.0 2.7 70.0 1.2 75.0 4.0 79.5 5.7 80.0 3.7 81.0 6.0 82.0 4.0 83.0 5.1 88.0 2.4 89.0 1.3 89.5 1.9 90.0 1.4 94.0 2.8 95.0 1.4 99.0 1.2 101.0 6.3 106.0 1.3 108.0 2.4 109.0 5.3 110.0 1.0 112.0 1.5 113.0 2.9 120.0 3.0 129.0 2.3 131.0 1.9 132.0 100.0 133.0 7.1 138.0 2.1 139.0 1.8 140.0 5.4 151.0 4.2 158.0 3.9 159.0 63.3 160.0 20.8 161.0 1.5 178.0 4.8 179.0 87.0 180.0 7.0
parameter in CCl4
parameter in CDCl3
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1H NMR 300 MHz C7 H5 F4 N 10 mol% in CCl4 4-fluoro-2-(trifluoromethyl)aniline 
Parameter ppm Hz
D(A) 7.10 D(B) 6.96 D(C) 6.59 J(A,B) 2.98 J(A,C) 0.23 J(A,X) 8.65 J(A,Y) -0.54 J(B,C) 8.92 J(B,X) 7.68 J(B,Y) -0.70 J(C,X) 4.42 J(C,Y) 0.75 J(X,Y) 0.0 D(D) 3.94 AKSNES,D. & KRONHAUG,F.H. ACTA CHEM.SCAND. 25, 1871 (1971)
Hz ppm Int.2135.87 7.120 73 2132.87 7.110 76 2127.03 7.090 69 2124.39 7.081 74 2098.11 6.994 34 2097.57 6.992 34 2095.14 6.984 34 2094.61 6.982 31 2090.57 6.969 36 2089.95 6.966 46 2089.21 6.964 51 2088.61 6.962 50 2087.73 6.959 45 2086.95 6.956 48 2086.27 6.954 49 2081.67 6.939 38 2080.99 6.937 38 2078.71 6.929 34 2078.05 6.927 33 1983.43 6.611 65 1979.45 6.598 64 1978.77 6.596 65 1974.50 6.582 63 1970.47 6.568 55 1969.81 6.566 55 1181.99 3.940 1000
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1H NMR 300 MHz C7 H5 F4 N 0.05 ml : 0.5 ml CDCl3 4-fluoro-2-(trifluoromethyl)aniline Parameter ppm Hz
D(A) 7.126 D(B) 6.996 D(C) 6.648 J(A,B) 3.0 J(A,C) 0.3 J(A,F-19) 8.9 J(B,C) 8.9 J(B,F-19) 8.2 J(C,F-19) 4.5 D(D) 4.03
Hz ppm Int.2143.81 7.146 103 2140.84 7.136 119 2134.88 7.116 110 2131.89 7.106 118 2108.96 7.030 64 2105.99 7.020 54 2100.80 7.003 75 2100.12 7.000 87 2097.80 6.993 74 2097.16 6.991 78 2091.87 6.973 74 2088.91 6.963 65 2000.92 6.670 116 1996.43 6.655 126 1992.03 6.640 99 1987.51 6.625 105 1208.99 4.030 1000
in CDCl3
liquid film
