3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID(328-80-3) IR2
Product Name3-NITRO-5-(TRIFLUOROMETHYL)BENZOIC ACID
CAS328-80-3
Molecular FormulaC8H4F3NO4
Molecular Weight235.12
InChIInChI=1S/C8H4F3NO4/c9-8(10,11)5-1-4(7(13)14)2-6(3-5)12(15)16/h1-3H,(H,13,14)
InChIKey ODCLHXGXGFBBTA-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1
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MassMS-IW-3638 3-nitro-5-(trifluoromethyl)benzoic acid C8H4F3NO4 (Mass of molecular ion: 235)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
17.0 1.5 18.0 7.3 28.0 2.0 29.0 1.2 30.0 28.2 31.0 1.5 37.0 1.7 38.0 2.4 39.0 2.5 44.0 1.8 45.0 5.6 50.0 8.8 51.0 3.0 53.0 2.9 57.0 4.0 61.0 1.8 62.0 3.3 63.0 9.9 64.0 1.6 68.0 1.0 69.0 6.8 73.0 2.6 74.0 14.5 75.0 28.8 76.0 2.4 81.0 1.8 83.0 14.3 88.0 1.6 92.0 1.6 93.0 3.6 94.0 5.3 95.0 4.5 99.0 3.8 101.0 4.5 107.0 1.2 112.0 1.1 113.0 32.2 114.0 4.8 119.0 1.1 121.0 1.0 123.0 3.1 125.0 7.2 129.0 3.9 132.0 5.2 133.0 58.9 134.0 4.0 139.0 1.0 141.0 11.2 142.0 1.2 143.0 27.3 144.0 21.1 145.0 4.8 149.0 5.1 160.0 3.2 161.0 18.4 162.0 1.4 169.0 1.1 170.0 2.9 171.0 4.2 172.0 9.5 177.0 3.4 189.0 59.0 190.0 5.6 205.0 8.7 216.0 20.0 217.0 2.0 218.0 6.2 219.0 2.3 235.0 100.0 236.0 9.5 237.0 1.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H4 F3 N O4 0.050 g : 0.5 ml CDCl3 3-nitro-5-(trifluoromethyl)benzoic acid 
Assign. Shift(ppm)
A 10.6 B 9.146 C *1 8.768 D *1 8.722
Hz ppm Int.4224.73 10.572 108 3657.10 9.151 675 3655.45 9.147 970 3653.99 9.143 681 3504.34 8.769 924 3496.83 8.750 33 3496.28 8.749 30 3495.73 8.747 28 3495.37 8.747 28 3494.82 8.745 27 3485.84 8.723 1000
in CDCl3
KBr disc
nujol mull
