Niflumic acid(4394-00-7) IR1
Product NameNiflumic acid
CAS4394-00-7
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
InChIKey JZFPYUNJRRFVQU-UHFFFAOYSA-N
SmilesC1(NC2=CC=CC(C(F)(F)F)=C2)=NC=CC=C1C(O)=O
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MassMS-NW-9634 2-(alpha,alpha,alpha-trifluoro-m-toluidino)nicotinic acid C13H9F3N2O2 (Mass of molecular ion: 282)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.2 18.0 6.2 28.0 1.5 38.0 1.4 39.0 4.3 50.0 1.6 51.0 2.4 52.0 1.2 63.0 1.3 64.0 1.6 65.0 2.8 66.0 1.9 67.0 1.5 69.0 1.1 75.0 2.8 76.0 1.3 77.0 1.1 78.0 1.6 83.5 1.7 92.0 1.9 93.0 7.3 94.0 1.6 95.0 5.0 97.5 1.3 99.0 1.0 108.0 2.3 108.5 1.2 114.0 1.1 115.0 1.3 118.0 1.0 122.0 3.7 122.5 1.2 125.0 2.4 126.0 1.1 132.0 1.8 140.0 5.7 141.0 1.4 145.0 13.0 146.0 1.1 158.0 1.0 166.0 1.0 167.0 3.3 168.0 4.6 169.0 1.5 183.0 1.6 185.0 1.0 186.0 2.5 189.0 1.9 190.0 1.2 195.0 1.1 196.0 1.2 197.0 2.3 208.0 2.7 209.0 2.2 210.0 1.3 215.0 2.5 216.0 3.2 217.0 6.4 218.0 1.3 235.0 11.8 236.0 62.5 237.0 38.6 238.0 5.9 245.0 1.0 263.0 58.7 264.0 14.0 265.0 2.4 281.0 69.0 282.0 100.0 283.0 15.1 284.0 1.5
in CDCl3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C13 H9 F3 N2 O2 0.052 g : 0.5 ml CDCl3 2-(alpha,alpha,alpha-trifluoro-m-toluidino)nicotinic acid 
Assign. Shift(ppm)
A *1 14. B *1 10.70 C 8.468 D 8.33 E 8.32 F 7.883 G 7.551 J 7.346 K 6.965 J(C,K)=4.9HZ
Hz ppm Int.4275.14 10.698 676 3387.70 8.477 422 3385.74 8.472 478 3382.81 8.465 454 3381.10 8.461 451 3329.10 8.331 1000 3327.15 8.326 774 3321.04 8.310 505 3319.09 8.305 459 3155.76 7.897 285 3155.27 7.896 284 3154.54 7.894 284 3147.46 7.876 309 3146.97 7.875 309 3146.24 7.873 311 3025.15 7.570 238 3017.33 7.550 449 3009.28 7.530 245 2945.31 7.370 31 2944.58 7.368 34 2939.21 7.355 382 2931.40 7.335 315 2790.04 6.982 427 2785.16 6.969 440 2782.23 6.962 430 2777.34 6.950 417
in CDCl3
KBr disc
nujol mull
