Back to Search
Molecule
1(3H)-Isobenzofuranone, 3-(4-Hydroxyphenyl)-3-[4-(Phosphonooxy)Phenyl]-, Compd. With Cyclohexanamine (1:2)
CAS: 14815-59-9 · C26H28NO7P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14815-59-9
- Molecular Formula
- C26H28NO7P
- Molecular Mass
- 497.48 g/mol
Identifiers
CAS Registry Number
14815-59-9
SMILES
NC1CCCCC1.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)(O)O)cc2)c2ccccc21
InChI Key
STNSWFKTHDXJJO-UHFFFAOYSA-N
InChI
InChI=1S/C20H15O7P.C6H13N/c21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)26-20)14-7-11-16(12-8-14)27-28(23,24)25;7-6-4-2-1-3-5-6/h1-12,21H,(H2,23,24,25);6H,1-5,7H2
Names and Synonyms
- 1(3H)-Isobenzofuranone, 3-(4-Hydroxyphenyl)-3-[4-(Phosphonooxy)Phenyl]-, Compd. With Cyclohexanamine (1:2) Systematic Name
- 1(3H)-Isobenzofuranone, 3-(4-hydroxyphenyl)-3-[4-(phosphonooxy)phenyl]-, compd. with cyclohexanamine (1:2) Synonym
- Phenolphthalein, mono(dihydrogen phosphate), compd. with cyclohexylamine (1:2) Synonym
- Cyclohexylamine, compd. with phenolphthalein mono(dihydrogen phosphate) (2:1) Synonym
- Phenolphthalein monophosphate bis(cyclohexylammonium) salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 497.48 g/mol | CAS Common Chemistry |
| 497.4840000000002 g/mol | RDKit | |
| 497.484 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC=C(O)C=C2)(C3=CC=C(OP(=O)(O)O)C=C3)C=4C=CC=CC14.NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H15O7P.C6H13N/c21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)26-20)14-7-11-16(12-8-14)27-28(23,24)25;7-6-4-2-1-3-5-6/h1-12,21H,(H2,23,24,25);6H,1-5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=STNSWFKTHDXJJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1(3H)-Isobenzofuranone, 3-(4-hydroxyphenyl)-3-[4-(phosphonooxy)phenyl]-, compd. with cyclohexanamine (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 139.31000000000003 Ų | RDKit |
| 139.31 Ų | RDKit | |
| 152.9 Ų | chempirical lib | |
| LogP | 4.603800000000004 | RDKit |
| 4.6038 | RDKit | |
| Molar Refractivity | 130.0208 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2692 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 497.1603388659999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 497.48 g/mol. Edit any field — others recompute live.
