Benzoylformic acid(611-73-4) MS
Product NameBenzoylformic acid
CAS611-73-4
Molecular FormulaC8H6O3
Molecular Weight150.13
InChIInChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKey FAQJJMHZNSSFSM-UHFFFAOYSA-N
SmilesC(C1C=CC=CC=1)(=O)C(=O)O
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MassMS-NW-6256 benzoylformic acid C8H6O3 (Mass of molecular ion: 150)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.8 27.0 2.1 28.0 2.7 37.0 1.8 38.0 3.0 38.5 1.1 39.0 2.6 44.0 6.4 45.0 2.2 49.0 1.2 50.0 10.5 51.0 25.6 52.0 2.1 52.5 1.2 74.0 3.3 75.0 1.8 76.0 2.8 77.0 67.1 78.0 6.3 105.0 100.0 106.0 9.8 122.0 3.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H6 O3 0.053 g : 0.5 ml CDCl3 benzoylformic acid 
Assign. Shift(ppm)
A 9.57 B 8.26 C 7.70 D 7.54
Hz ppm Int.857.82 9.579 228 747.77 8.350 60 747.34 8.345 64 744.95 8.318 459 743.75 8.305 534 743.41 8.301 522 741.87 8.284 279 740.42 8.268 51 739.14 8.254 174 737.17 8.232 655 735.12 8.209 606 732.56 8.180 41 699.91 7.815 52 698.46 7.799 137 696.92 7.782 87 695.13 7.762 75 692.05 7.728 76 691.37 7.720 289 690.77 7.713 344 688.21 7.685 188 685.99 7.660 467 684.28 7.641 785 683.34 7.630 218 682.48 7.621 366 681.63 7.611 693 680.86 7.603 1000 679.41 7.587 507 677.53 7.566 69 676.93 7.559 66 676.07 7.549 323 675.48 7.543 201 674.96 7.537 356 673.51 7.521 813 672.91 7.514 567 671.46 7.498 156 671.03 7.493 161 669.58 7.477 63 668.64 7.466 172 667.10 7.449 278 666.50 7.442 212 664.71 7.422 250
in CDCl3
KBr disc
nujol mull
