2-Furoic acid(88-14-2) IR2
Product Name2-Furoic acid
CAS88-14-2
Molecular FormulaC5H4O3
Molecular Weight112.08
InChIInChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChIKey SMNDYUVBFMFKNZ-UHFFFAOYSA-N
SmilesO1C=CC=C1C(O)=O
-
MassMS-NW-1671 2-furoic acid C5H4O3 (Mass of molecular ion: 112)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.2 25.0 1.0 26.0 1.8 27.0 2.2 28.0 3.4 29.0 7.5 36.0 1.3 37.0 8.2 38.0 13.6 39.0 47.3 40.0 4.5 41.0 1.7 42.0 3.9 44.0 2.0 45.0 7.2 51.0 1.0 53.0 1.9 55.0 6.4 56.0 2.1 66.0 1.8 67.0 4.3 68.0 1.3 84.0 4.6 95.0 75.2 96.0 4.2 112.0 100.0 113.0 5.9
in DMSO_d6
90 MHz in CDCl3
parameter in CDCl3
-
1HNMR (400 MHz, DMSO) δ 7.90 (dd, J = 1.64, 0.76 Hz, 1H), 7.22 (dd, J = 3.48, 0.76 Hz, 1H), 6.64 (dd, J = 3.44, 1.72 Hz, 1H) ;
-
1H NMR 89.56 MHz C5 H4 O3 0.038 g : 0.5 ml CDCl3 2-furoic acid 
Assign. Shift(ppm)
A 12.36 B 7.659 C 7.350 D 6.571 J(B,D)=1.7HZ, J(B,C)=0.9HZ, J(C,D)=3.6HZ
Hz ppm Int.1107.51 12.367 1000 687.27 7.674 469 686.41 7.665 509 685.56 7.655 492 684.70 7.646 467 660.69 7.378 450 659.84 7.368 424 657.10 7.337 506 656.25 7.328 450 591.14 6.601 453 589.34 6.581 455 587.55 6.561 429 585.84 6.542 407
-
1H NMR 300 MHz C5 H4 O3 0.038 g : 0.5 ml CDCl3 2-furoic acid Parameter ppm Hz
D(A) 12.36 D(B) 7.659 D(C) 7.350 D(D) 6.571 J(B,C) 0.9 J(B,D) 1.7 J(C,D) 3.6
Hz ppm Int.3707.99 12.360 1000 2299.00 7.663 561 2298.09 7.660 641 2297.33 7.658 644 2296.47 7.655 583 2207.27 7.358 540 2206.41 7.355 538 2203.66 7.346 561 2202.80 7.343 548 1973.95 6.580 504 1972.28 6.574 514 1970.35 6.568 504 1968.68 6.562 485
in CDCl3
in DMSO_d6
-
-
13CNMR (100MHz, DMSO) δ 159.81, 147.44, 145.38, 118.16, 112.52.
KBr disc
nujol mull
