Phenolphthalein(77-09-8) IR2
Product NamePhenolphthalein
CAS77-09-8
Molecular FormulaC20H14O4
Molecular Weight318.32
InChIInChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
InChIKey KJFMBFZCATUALV-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C=CC=C2)C(C2=CC=C(O)C=C2)(C2=CC=C(O)C=C2)O1
-
MassMS-NW-0269 3,3-bis(p-hydroxyphenyl)phthalide C20H14O4 (Mass of molecular ion: 318)
Source Temperature: 200 °C Sample Temperature: 0 °C Direct, 75 eV
18.0 2.3 27.0 1.7 28.0 1.7 29.0 1.6 31.0 1.3 39.0 6.9 41.0 3.3 43.0 3.5 44.0 1.3 45.0 1.6 50.0 1.9 51.0 2.4 53.0 1.1 55.0 3.7 56.0 1.3 57.0 3.1 60.0 2.3 62.0 1.0 63.0 3.3 64.0 1.0 65.0 8.6 67.0 1.5 68.0 1.0 69.0 3.0 70.0 1.2 71.0 1.6 73.0 1.6 74.0 1.5 75.0 2.7 76.0 7.6 77.0 3.6 81.0 1.6 82.0 1.2 83.0 2.2 84.0 1.0 85.0 1.0 87.0 1.6 88.0 1.4 89.0 1.1 90.5 1.0 93.0 5.9 94.0 1.7 94.5 1.9 95.0 1.4 97.0 1.7 98.0 1.2 100.0 1.5 101.0 2.2 104.0 8.3 105.0 3.5 106.5 1.4 107.0 1.1 109.0 1.3 113.0 4.7 113.5 1.0 114.0 1.3 115.0 5.5 119.0 1.1 121.0 19.8 122.0 2.3 126.0 1.3 127.0 1.8 127.5 1.6 128.0 2.1 136.0 1.0 136.5 1.5 137.0 1.0 139.0 4.1 140.0 1.6 141.0 7.6 142.0 1.2 150.0 2.2 151.0 3.5 152.0 7.8 153.0 2.0 159.0 3.5 163.0 1.2 168.0 3.7 169.0 2.8 176.0 1.2 180.0 4.4 181.0 24.1 182.0 3.8 186.0 1.5 187.0 1.4 189.0 4.1 190.0 1.1 196.0 1.0 197.0 19.7 198.0 3.0 200.0 1.1 201.0 1.1 202.0 4.1 203.0 1.2 213.0 2.9 214.0 1.1 215.0 5.3 216.0 1.6 218.0 1.6 224.0 1.2 225.0 62.9 226.0 15.4 227.0 3.9 228.0 2.0 229.0 1.0 231.0 1.7 239.0 1.1 242.0 1.7 243.0 1.5 244.0 3.9 245.0 2.6 255.0 4.1 256.0 2.4 257.0 29.4 258.0 6.4 271.0 1.6 272.0 1.1 273.0 69.2 274.0 100.0 275.0 19.8 276.0 2.3 289.0 1.4 318.0 56.1 319.0 12.3 320.0 1.8
90 MHz in DMSO-d6
400 MHz in DMSO-d6
-
1H NMR 89.56 MHz C20 H14 O4 0.045 g : 0.5 ml DMSO-d6 3,3-bis(p-hydroxyphenyl)phthalide 
Assign. Shift(ppm)
A 9.65 B 8.00 to 7.51 C 7.10 D 6.79
Hz ppm Int.864.38 9.652 1000 712.44 7.955 119 711.19 7.941 78 705.50 7.878 200 704.25 7.864 140 702.00 7.839 73 700.56 7.823 105 695.94 7.771 350 695.19 7.763 362 690.31 7.708 194 687.50 7.677 82 684.19 7.640 67 683.06 7.627 78 681.56 7.611 61 641.88 7.168 535 639.75 7.144 180 635.25 7.094 220 633.06 7.069 953 630.31 7.038 139 614.56 6.862 109 611.81 6.832 960 609.63 6.807 237 605.00 6.756 170 603.06 6.734 519 600.88 6.710 60 600.13 6.701 62
-
1H NMR 399.65 MHz C20 H14 O4 0.038 g : 0.5 ml DMSO-d6 3,3-bis(p-hydroxyphenyl)phthalide Assign. Shift(ppm)
A 9.70 B 7.916 C 7.816 D 7.768 E 7.646 F 7.109 G 6.788
Hz ppm Int.3878.48 9.705 1000 3873.90 9.694 23 3168.03 7.928 159 3164.37 7.918 23 3160.40 7.908 184 3132.32 7.838 54 3125.00 7.820 148 3117.98 7.802 128 3106.99 7.775 221 3099.37 7.756 110 3062.90 7.664 98 3055.27 7.645 161 3048.25 7.628 74 2845.76 7.121 658 2837.07 7.099 764 2717.13 6.799 754 2708.44 6.778 670
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
