Phthalide(87-41-2) MS
Molecular FormulaC8H6O2
Molecular Weight134.13
InChIInChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChIKey WNZQDUSMALZDQF-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C=CC=C2)CO1
-
MassMS-NW-8708 phthalide C8H6O2 (Mass of molecular ion: 134)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 1.0 37.0 1.5 38.0 2.8 39.0 2.7 50.0 9.1 51.0 11.6 52.0 2.6 61.0 1.0 62.0 1.7 63.0 3.2 66.0 1.9 74.0 3.4 75.0 2.8 76.0 9.1 77.0 41.3 78.0 3.7 89.0 1.7 104.0 2.5 105.0 100.0 106.0 7.8 133.0 11.6 134.0 32.5 135.0 3.1
90 MHz in CDCl3
-
1H NMR 89.56 MHz C8 H6 O2 0.040 g : 0.5 ml CDCl3 phthalide 
Assign. Shift(ppm)
A 7.91 B 7.68 C 7.60 D 7.50 E 5.33
Hz ppm Int.712.81 7.960 132 711.44 7.944 108 711.00 7.939 100 710.50 7.934 94 709.31 7.920 39 708.19 7.908 58 704.75 7.870 204 703.75 7.858 197 703.19 7.852 204 698.69 7.802 49 697.31 7.786 66 693.06 7.739 34 691.44 7.721 153 690.56 7.711 79 689.56 7.700 120 687.25 7.674 96 684.56 7.644 396 682.81 7.625 305 681.94 7.615 110 680.13 7.595 271 678.13 7.572 148 677.31 7.563 252 676.50 7.554 239 675.63 7.544 285 674.69 7.534 234 673.81 7.524 221 673.06 7.516 134 672.25 7.507 77 671.38 7.497 48 670.44 7.486 95 669.50 7.476 137 668.63 7.466 119 667.94 7.459 74 667.00 7.448 52 666.19 7.439 51 665.50 7.431 64 664.88 7.424 41 477.25 5.329 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
