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Molecule
1,2,4-Triacetoxybenzene
CAS: 613-03-6 · C12H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-03-6
- Molecular Formula
- C12H12O6
- Molecular Mass
- 252.22 g/mol
Identifiers
CAS Registry Number
613-03-6
SMILES
CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1
InChI Key
AESFGSJWSUZRGW-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3
Names and Synonyms
- 1,2,4-Triacetoxybenzene Systematic Name
- 1,2,4-Benzenetriol, 1,2,4-triacetate Synonym
- 1,2,4-Benzenetriol, triacetate Synonym
- 2-Hydroxyhydroquinone triacetate Synonym
- Hydroxyhydroquinone triacetate Synonym
- 1,2,4-Triacetoxybenzene Synonym
- Pyrogallol A Synonym
- 1,2,4-Tris(acetoxy)benzene Synonym
- NSC 2149 Synonym
- 2,5-Bis(acetyloxy)phenyl acetate Synonym
- 2,4-Bis(acetyloxy)phenyl acetate Synonym
- (3,4-Diacetyloxyphenyl) acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.22 g/mol | CAS Common Chemistry |
| 252.22199999999995 g/mol | RDKit | |
| 252.222 g/mol | RDKit | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(OC(=O)C)C(OC(=O)C)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AESFGSJWSUZRGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 1,2,4-Triacetoxybenzene | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 252.063388104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 252.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O6.
