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Phenolphthalein Diphosphate
CAS: 2090-82-6 | C20H16O10P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2090-82-6
Molecular Formula:
C20H16O10P2
Molecular Mass:
478.29 g/mol
Names and Synonyms:
Phenolphthalein Diphosphate
1(3H)-Isobenzofuranone, 3,3-bis[4-(phosphonooxy)phenyl]-
Phenolphthalein, bis(dihydrogen phosphate)
Phenolphthalein diphosphate
3,3-Bis[4-(phosphonooxy)phenyl]-1(3H)-isobenzofuranone
(3-oxo-1,3-dihydroisobenzofuran-1,1-diyl)bis(4,1-phenylene) bis(dihydrogen phosphate)
Identifiers:
SMILES:
O=C1OC(c2ccc(OP(=O)(O)O)cc2)(c2ccc(OP(=O)(O)O)cc2)c2ccccc21
InChI:
InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12H,(H2,22,23,24)(H2,25,26,27)
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 | 478.29 g/mol | CAS Common Chemistry |
| 478.2860000000001 g/mol | RDKit | |
| 478.0218699719999 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC=C(OP(=O)(O)O)C=C2)(C3=CC=C(OP(=O)(O)O)C=C3)C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12H,(H2,22,23,24)(H2,25,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=WMDDNKROYKCDJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenolphthalein diphosphate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 159.82 Ų | RDKit |
| LogP | 3.0919000000000034 | RDKit |
| Molar Refractivity | 109.9677 | RDKit |
