3-Furoic acid(488-93-7) IR2
Product Name3-Furoic acid
CAS488-93-7
Molecular FormulaC5H4O3
Molecular Weight112.08
InChIInChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChIKey IHCCAYCGZOLTEU-UHFFFAOYSA-N
SmilesO1C=CC(C(O)=O)=C1
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MassMS-NW-6532 3-furoic acid C5H4O3 (Mass of molecular ion: 112)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.4 25.0 1.0 26.0 1.2 27.0 1.9 28.0 4.8 29.0 8.7 36.0 1.5 37.0 7.5 38.0 13.3 39.0 33.9 40.0 1.7 42.0 1.5 44.0 2.0 45.0 6.0 47.5 2.1 53.0 1.6 55.0 5.9 56.0 1.6 66.0 3.9 67.0 6.0 84.0 2.2 95.0 89.0 96.0 5.5 112.0 100.0 113.0 5.9
90 MHz in CDCl3
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C5 H4 O3 0.042 g : 0.5 ml CDCl3 3-furoic acid 
Assign. Shift(ppm)
A 12.26 B 8.118 C 7.454 D 6.781 J(B,C)=1.5HZ. J(B,D)=0.8HZ. J(C,D)=1.9HZ.
Hz ppm Int.1097.94 12.260 462 728.28 8.132 830 727.51 8.124 872 726.75 8.115 925 725.89 8.106 899 669.41 7.475 814 667.87 7.458 961 667.53 7.454 1000 665.99 7.437 807 608.65 6.797 838 607.89 6.788 887 606.77 6.776 879 606.01 6.767 866
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1H NMR 399.65 MHz C5 H4 O3 0.040 g : 0.5 ml DMSO-d6 3-furoic acid Assign. Shift(ppm)
A 12. B 8.314 C 7.783 D 6.761 90MHZ:HSP-03-406 IN CDCL3
Hz ppm Int.3324.22 8.318 675 3323.49 8.317 792 3322.75 8.315 807 3321.78 8.312 739 3318.12 8.303 21 3115.48 7.796 27 3112.55 7.789 639 3110.84 7.784 1000 3109.13 7.780 656 3105.96 7.772 23 2703.86 6.766 666 2703.13 6.764 739 2701.90 6.761 726 2701.17 6.759 754
in DMSO-d6
KBr disc
nujol mull
