5-Fluoroindole-2-carboxylic acid(399-76-8) MS
Product Name5-Fluoroindole-2-carboxylic acid
CAS399-76-8
Molecular FormulaC9H6FNO2
Molecular Weight179.15
InChIInChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey WTXBRZCVLDTWLP-UHFFFAOYSA-N
SmilesN1C2=C(C=C(F)C=C2)C=C1C(O)=O
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MassMS2014-05058CW 5-fluoro-2-indolecarboxylic acid C9H6FNO2 (Mass of molecular ion: 179)
Source Temperature: 250 °C Sample Temperature: 25 °C Direct, 70 eV
18.0 1.6 50.0 1.1 57.0 5.1 61.0 1.1 62.0 2.1 63.0 1.7 66.5 2.1 67.0 1.7 75.0 1.3 80.0 1.4 80.5 8.9 81.0 5.4 82.0 1.5 86.0 1.1 87.0 1.9 88.0 1.0 89.5 1.7 95.0 1.6 105.0 2.1 106.0 6.4 107.0 19.8 108.0 2.8 113.0 1.2 114.0 1.2 132.0 10.1 133.0 73.9 134.0 9.4 135.0 1.2 150.0 1.7 160.0 1.4 161.0 100.0 162.0 11.6 178.0 1.1 179.0 54.1 180.0 5.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H6 F N O2 0.041 g : 0.5 ml DMSO-d6 5-fluoro-2-indolecarboxylic acid 
Assign. Shift(ppm)
A *1 13.1 B *1 11.93 C 7.482 D 7.439 E 7.14 G 7.12 J(F-19,C) = 4.6 HZ. J(F-19,D) = 9.8 HZ.
Hz ppm Int.5246.58 13.128 31 4768.80 11.933 383 2997.56 7.501 319 2992.92 7.489 339 2988.77 7.479 373 2983.89 7.467 366 2979.25 7.455 394 2976.81 7.449 401 2969.48 7.431 388 2967.04 7.425 374 2865.97 7.172 330 2863.28 7.165 313 2856.45 7.148 501 2854.00 7.142 440 2848.39 7.128 727 2847.66 7.126 1000 2846.19 7.122 828 2845.46 7.120 816
in DMSO-d6
KBr disc
nujol mull
