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Molecule
Tris(2,4-Dihydroxyphenyl)-1,3,5-Triazine
CAS: 2125-23-7 · C21H15N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2125-23-7
- Molecular Formula
- C21H15N3O6
- Molecular Mass
- 405.37 g/mol
Identifiers
CAS Registry Number
2125-23-7
SMILES
Oc1ccc(-c2nc(-c3ccc(O)cc3O)nc(-c3ccc(O)cc3O)n2)c(O)c1
InChI Key
SGZWJGRZDJCDIM-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(2,4-Dihydroxyphenyl)-1,3,5-Triazine Synonym
- 1,3-Benzenediol, 4,4′,4′′-(1,3,5-triazine-2,4,6-triyl)tris- Synonym
- Resorcinol, 4,4′,4′′-s-triazine-2,4,6-triyltri- Synonym
- 4,4′,4′′-(1,3,5-Triazine-2,4,6-triyl)tris[1,3-benzenediol] Synonym
- 2,4,6-Tris(2,4-Dihydroxyphenyl)-s-triazine Synonym
- 2,4,6-Tris[2,4-dihydroxyphenyl]-1,3,5-triazine Synonym
- 2,4,6-Tri(2,4-dihydroxyphenyl)-1,3,5-triazine Synonym
- Tris(2,4-dihydroxyphenyl)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.37 g/mol | CAS Common Chemistry |
| 405.3660000000001 g/mol | RDKit | |
| 405.366 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 |
| 158.46 Ų | chempirical lib | |
| LogP | 3.1062000000000003 | RDKit |
| 3.1062 | RDKit | |
| Molar Refractivity | 106.12379999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 405.0960852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 405.37 g/mol. Edit any field — others recompute live.
