4-Chloro-3-nitrobenzotrifluoride(121-17-5) MS
Product Name4-Chloro-3-nitrobenzotrifluoride
CAS121-17-5
Molecular FormulaC7H3ClF3NO2
Molecular Weight225.55
InChIInChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
InChIKey TZGFQIXRVUHDLE-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C(C(F)(F)F)C=C1[N+]([O-])=O
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MassMS-NW-0965 4-chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene C7H3ClF3NO2 (Mass of molecular ion: 225)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.4 20.0 1.2 28.0 10.4 30.0 95.2 31.0 4.3 36.0 2.0 37.0 6.2 38.0 4.7 39.0 1.1 46.0 3.0 49.0 3.1 50.0 16.7 51.0 3.8 56.0 1.2 57.0 4.5 61.0 4.1 62.0 5.0 63.0 6.4 64.0 1.0 67.0 1.5 68.0 1.4 69.0 15.8 72.0 2.0 73.0 7.3 74.0 22.5 75.0 34.0 76.0 2.2 80.0 1.1 81.0 2.8 84.0 4.6 85.0 4.3 86.0 1.9 87.0 1.9 88.0 1.8 91.0 4.5 92.0 1.4 93.0 6.9 94.0 6.1 95.0 2.3 97.0 1.5 99.0 6.3 108.0 1.1 109.0 7.9 110.0 2.1 111.0 3.0 112.0 1.2 113.0 1.1 117.0 4.1 118.0 1.1 119.0 4.6 123.0 2.4 124.0 1.4 125.0 15.4 126.0 1.6 129.0 14.4 130.0 1.1 131.0 7.5 132.0 33.8 133.0 2.7 143.0 17.9 144.0 38.9 145.0 3.4 147.0 6.3 148.0 1.8 149.0 2.1 153.0 1.0 159.0 6.4 160.0 7.1 161.0 2.7 162.0 2.3 167.0 24.9 168.0 1.8 169.0 7.9 179.0 100.0 180.0 7.6 181.0 31.3 182.0 2.4 195.0 20.8 196.0 1.7 197.0 7.0 206.0 11.6 208.0 3.7 209.0 3.0 211.0 1.0 225.0 57.2 226.0 4.7 227.0 18.8 228.0 1.5
parameter in acetone
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1H NMR 300 MHz C7 H3 Cl F3 N O2 10 mol% in acetone 4-chloro-3-nitrobenzylidyne trifluoride 
Parameter ppm Hz
D(A) 8.333 D(B) 8.026 D(C) 7.958 D(X) -62.79 J(A,B) 2.17 J(A,C) 0.30 J(A,X) -0.68 J(B,C) 8.52 J(B,X) -0.67 J(C,X) 0.90 COX,R.H. J.MOL.SPECTROSC. 33, 172 (1970) F-19 REFERENCE : CFCL3
Hz ppm Int.2500.86 8.336 891 2498.97 8.330 932 2414.23 8.047 309 2413.67 8.046 320 2412.92 8.043 242 2412.15 8.040 312 2411.62 8.039 289 2405.69 8.019 674 2405.15 8.017 710 2404.44 8.015 529 2403.61 8.012 696 2403.08 8.010 675 2391.05 7.970 1000 2390.55 7.968 997 2382.52 7.942 435 2382.00 7.940 451
in CDCl3
liquid film
