2-Fluoro-5-nitrobenzotrifluoride(400-74-8) IR1
Product Name2-Fluoro-5-nitrobenzotrifluoride
CAS400-74-8
Molecular FormulaC7H3F4NO2
Molecular Weight209.1
InChIInChI=1S/C7H3F4NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
InChIKey DNTHMWUMRGOJRY-UHFFFAOYSA-N
SmilesC1(F)=CC=C([N+]([O-])=O)C=C1C(F)(F)F
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MassMS-IW-9544 alpha,alpha,alpha,2-tetrafluoro-5-nitrotoluene C7H3F4NO2 (Mass of molecular ion: 209)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 4.0 30.0 25.0 31.0 3.5 37.0 1.2 38.0 1.0 50.0 5.3 51.0 3.1 56.0 1.3 57.0 3.0 61.0 1.7 62.0 2.5 63.0 6.5 68.0 4.2 69.0 10.9 73.0 1.2 74.0 5.4 75.0 13.7 81.0 3.0 82.0 1.0 92.0 1.6 93.0 7.7 94.0 7.2 95.0 1.0 99.0 3.4 101.0 12.5 112.0 2.9 113.0 19.4 114.0 1.2 123.0 1.0 125.0 2.5 131.0 1.1 132.0 1.3 137.0 1.3 143.0 17.0 144.0 8.2 151.0 15.1 152.0 1.0 162.0 1.3 163.0 100.0 164.0 7.7 179.0 18.3 180.0 1.4 190.0 12.5 191.0 1.0 193.0 3.6 209.0 50.3 210.0 4.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H3 F4 N O2 0.05 ml : 0.5 ml CDCl3 alpha,alpha,alpha,2-tetrafluoro-5-nitrotoluene 
Assign. Shift(ppm)
A 8.570 B 8.524 C 7.472
Hz ppm Int.3429.57 8.582 541 3426.76 8.575 681 3423.58 8.567 543 3420.78 8.560 641 3414.31 8.544 409 3410.40 8.534 487 3407.23 8.526 332 3405.40 8.521 419 3401.49 8.512 470 3398.44 8.504 297 2995.12 7.495 541 2986.08 7.472 1000 2981.32 7.460 62 2977.05 7.450 503
in CDCl3
liquid film
