Back to Search
Molecule
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
Identifiers
CAS Registry Number
6099-90-7
SMILES
O.O.Oc1cc(O)cc(O)c1
InChI Key
MPYXTIHPALVENR-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h1-3,7-9H;2*1H2
Names and Synonyms
- 1,3,5-Benzenetriol, Hydrate (1:2) Systematic Name
- 1,3,5-Benzenetriol, hydrate (1:2) Synonym
- Phloroglucinol, dihydrate Synonym
- 1,3,5-Benzenetriol, dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.141 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 |
| 123.69 Ų | RDKit | |
| LogP | -0.8460000000000001 | RDKit |
| -0.846 | RDKit | |
| Molar Refractivity | 38.664000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.05282341999998 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 = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O5.
