2,4-Dichloro-5-nitrobenzotrifluoride(400-70-4) IR2
Product Name2,4-Dichloro-5-nitrobenzotrifluoride
CAS400-70-4
Molecular FormulaC7H2Cl2F3NO2
Molecular Weight260
InChIInChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H
InChIKey VLVNHMVSVDVAOA-UHFFFAOYSA-N
SmilesC1(Cl)=CC(Cl)=C(C(F)(F)F)C=C1[N+]([O-])=O
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MassMS-IW-0099 2,4-dichloro-alpha,alpha,alpha-trifluoro-5-nitrotoluene C7H2Cl2F3NO2 (Mass of molecular ion: 259)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 2.9 30.0 68.1 31.0 3.0 36.0 2.1 37.0 4.1 38.0 1.5 46.0 2.6 49.0 1.9 50.0 7.7 51.0 1.4 60.0 1.5 61.0 4.5 62.0 3.7 63.0 1.0 67.0 1.1 68.0 1.0 69.0 19.3 72.0 3.6 73.0 9.4 74.0 24.4 75.0 9.7 79.0 1.2 80.0 1.1 81.0 2.2 84.0 6.8 85.0 8.9 86.0 3.1 87.0 4.0 88.0 1.5 91.0 5.3 92.0 4.8 93.0 11.6 95.0 1.0 96.0 1.0 97.0 4.5 98.0 1.4 99.0 7.1 103.0 1.5 104.0 2.0 105.0 1.0 107.0 1.6 108.0 7.5 109.0 19.9 110.0 3.6 111.0 6.7 115.0 1.8 117.0 2.3 122.0 1.0 123.0 6.1 124.0 1.5 125.0 1.6 127.0 2.9 128.0 4.6 129.0 3.4 130.0 1.9 131.0 3.0 133.0 2.6 135.0 1.0 142.0 2.1 143.0 47.0 144.0 5.2 146.0 1.7 151.0 3.1 153.0 5.1 155.0 1.3 157.0 1.5 158.0 1.3 159.0 11.8 160.0 1.8 161.0 3.9 163.0 5.1 165.0 4.5 166.0 58.3 167.0 4.8 168.0 19.0 169.0 1.4 177.0 14.7 178.0 55.5 179.0 9.1 180.0 18.1 181.0 3.6 182.0 1.6 183.0 1.5 184.0 1.0 193.0 3.4 194.0 5.8 195.0 2.5 196.0 3.6 201.0 40.8 202.0 2.9 203.0 26.4 204.0 1.9 205.0 4.4 213.0 84.7 214.0 6.9 215.0 54.6 216.0 4.3 217.0 9.0 229.0 76.9 230.0 6.0 231.0 50.0 232.0 3.9 233.0 8.1 240.0 11.4 242.0 7.4 243.0 6.7 244.0 1.7 245.0 4.1 259.0 100.0 260.0 8.2 261.0 64.9 262.0 5.3 263.0 10.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H2 Cl2 F3 N O2 0.032 g : 0.5 ml CDCl3 2,4-dichloro-alpha,alpha,alpha-trifluoro-5-nitrotoluene 
Assign. Shift(ppm)
A 8.285 B 7.779
Hz ppm Int.3311.28 8.286 1000 3108.89 7.780 987
in CDCl3
KBr disc
nujol mull
