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1,2,3-Benzenetriol, 1,2,3-Triacetate
CAS: 525-52-0 | C12H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
525-52-0
Molecular Formula:
C12H12O6
Molecular Mass:
252.22 g/mol
Names and Synonyms:
1,2,3-Benzenetriol, 1,2,3-Triacetate
1,2,3-Benzenetriol, 1,2,3-triacetate
Pyrogallol, triacetate
1,2,3-Benzenetriol, triacetate
Acetpyrogall
Lenigallol
Pyracetol
Triacetylpyrogallol
1,2,3-Triacetoxybenzene
NSC 24068
Identifiers:
SMILES:
CC(=O)Oc1cccc(OC(C)=O)c1OC(C)=O
InChI:
InChI=1S/C12H12O6/c1-7(13)16-10-5-4-6-11(17-8(2)14)12(10)18-9(3)15/h4-6H,1-3H3
Key Properties
Melting Point
165 °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 | 252.22 g/mol | CAS Common Chemistry |
| 252.22199999999995 g/mol | RDKit | |
| 252.063388104 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=CC(OC(=O)C)=C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O6/c1-7(13)16-10-5-4-6-11(17-8(2)14)12(10)18-9(3)15/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQGLTPNHAAVOKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 1,2,3-Benzenetriol, 1,2,3-triacetate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 1.4625 | RDKit |
| Molar Refractivity | 60.36900000000003 | RDKit |
