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Tris(2,4-Dihydroxyphenyl)-1,3,5-Triazine
CAS: 2125-23-7 | C21H15N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2125-23-7
Molecular Formula:
C21H15N3O6
Molecular Mass:
405.37 g/mol
Names and Synonyms:
Tris(2,4-Dihydroxyphenyl)-1,3,5-Triazine
1,3-Benzenediol, 4,4′,4′′-(1,3,5-triazine-2,4,6-triyl)tris-
Resorcinol, 4,4′,4′′-s-triazine-2,4,6-triyltri-
4,4′,4′′-(1,3,5-Triazine-2,4,6-triyl)tris[1,3-benzenediol]
2,4,6-Tris(2,4-Dihydroxyphenyl)-s-triazine
2,4,6-Tris[2,4-dihydroxyphenyl]-1,3,5-triazine
2,4,6-Tri(2,4-dihydroxyphenyl)-1,3,5-triazine
Tris(2,4-dihydroxyphenyl)-1,3,5-triazine
Identifiers:
SMILES:
Oc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)c(O)c1
InChI:
InChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,25-30H
Key Properties
Melting Point
<300 °C
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 | 405.37 g/mol | CAS Common Chemistry |
| 405.3660000000001 g/mol | RDKit | |
| 405.0960852 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC(=C(O)C1)C=2N=C(N=C(N2)C=3C=CC(O)=CC3O)C=4C=CC(O)=CC4O | CAS Common Chemistry |
| InChI | InChI=1S/C21H15N3O6/c25-10-1-4-13(16(28)7-10)19-22-20(14-5-2-11(26)8-17(14)29)24-21(23-19)15-6-3-12(27)9-18(15)30/h1-9,25-30H | CAS Common Chemistry |
| InChI Key | InChIKey=SGZWJGRZDJCDIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <300 °C | CAS Common Chemistry |
| Name | Tris(2,4-dihydroxyphenyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 160.05 Ų | RDKit |
| LogP | 3.1062000000000003 | RDKit |
| Molar Refractivity | 106.12379999999999 | RDKit |
