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Phenolphthalein
CAS: 77-09-8 | C20H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-09-8
Molecular Formula:
C20H14O4
Molecular Mass:
318.33 g/mol
Names and Synonyms:
Phenolphthalein
NSC 215214
1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-
Phenolphthalein
3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone
3,3-Bis(4-hydroxyphenyl)phthalide
Purga
Laxogen
Spulmako-lax
Lilo
Trilax
Koprol
Purgophen
Euchessina
Phthalimetten
Purgen
Phthalin
3,3-Bis(p-hydroxyphenyl)phthalide
NSC 10464
TY 9
PX 0520-1
3,3-Bis-(4-hydroxy-phenyl)-3H-isobenzofuran-1-one
3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1-one
Identifiers:
SMILES:
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChI:
InChI=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
Key Properties
Melting Point
262.5 °C
CAS Common Chemistry
Density
1.28 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.33 g/mol | CAS Common Chemistry |
| 318.32800000000003 g/mol | RDKit | |
| 318.089208928 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.277 g/cm3 @ Temp: 32 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenolphthalein | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=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 | CAS Common Chemistry |
| InChI Key | InChIKey=KJFMBFZCATUALV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262.5 °C | CAS Common Chemistry |
| Name | 3,3-Bis(4-hydroxyphenyl)phthalide | CAS Common Chemistry |
| Phenolphthalein | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 3.560100000000002 | RDKit |
| Molar Refractivity | 87.95310000000002 | RDKit |
