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1,3,5-Benzenetriol, Hydrate (1:2)
CAS: 6099-90-7 | C6H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6099-90-7
Molecular Formula:
C6H10O5
Molecular Mass:
162.14 g/mol
Names and Synonyms:
1,3,5-Benzenetriol, Hydrate (1:2)
1,3,5-Benzenetriol, hydrate (1:2)
Phloroglucinol, dihydrate
1,3,5-Benzenetriol, dihydrate
Identifiers:
SMILES:
O.O.Oc1cc(O)cc(O)c1
InChI:
InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2
Key Properties
Melting Point
215-217 °C (decomp) @ Solvent: Water
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 | 162.14 g/mol | CAS Common Chemistry |
| 162.141 g/mol | RDKit | |
| 162.05282341999998 g/mol | RDKit | |
| Canonical SMILES | O.OC=1C=C(O)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MPYXTIHPALVENR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-217 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 1,3,5-Benzenetriol, hydrate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.69000000000001 Ų | RDKit |
| LogP | -0.8460000000000001 | RDKit |
| Molar Refractivity | 38.664000000000016 | RDKit |
