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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
Names and Synonyms:
1(3H)-Isobenzofuranone, 3-(4-Hydroxyphenyl)-3-[4-(Phosphonooxy)Phenyl]-, Compd. With Cyclohexanamine (1:2)
1(3H)-Isobenzofuranone, 3-(4-hydroxyphenyl)-3-[4-(phosphonooxy)phenyl]-, compd. with cyclohexanamine (1:2)
Phenolphthalein, mono(dihydrogen phosphate), compd. with cyclohexylamine (1:2)
Cyclohexylamine, compd. with phenolphthalein mono(dihydrogen phosphate) (2:1)
Phenolphthalein monophosphate bis(cyclohexylammonium) salt
Identifiers:
SMILES:
NC1CCCCC1.O=C1OC(c2ccc(O)cc2)(c2ccc(OP(=O)(O)O)cc2)c2ccccc21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 497.48 g/mol | CAS Common Chemistry |
| 497.4840000000002 g/mol | RDKit | |
| 497.1603388659999 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 |
| LogP | 4.603800000000004 | RDKit |
| Molar Refractivity | 130.0208 | RDKit |
