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Molecule
2,4,6-Trihydroxyacetophenone
CAS: 480-66-0 · C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-66-0
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
480-66-0
SMILES
CC(=O)c1c(O)cc(O)cc1O
InChI Key
XLEYFDVVXLMULC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
Names and Synonyms
- 2,4,6-Trihydroxyacetophenone Synonym
- Ethanone, 1-(2,4,6-trihydroxyphenyl)- Synonym
- Phloroacetophenone Synonym
- Acetophenone, 2′,4′,6′-trihydroxy- Synonym
- 1-(2,4,6-Trihydroxyphenyl)ethanone Synonym
- Phloracetophenone Synonym
- Acetophloroglucine Synonym
- 2′,4′,6′-Trihydroxyacetophenone Synonym
- Acetylphloroglucinol Synonym
- Phloracetophene Synonym
- 2-Acetyl-1,3,5-trihydroxybenzene Synonym
- NSC 54927 Synonym
- 1-(2,4,6-Trihydroxyphenyl)ethan-1-one Synonym
- 2-Acetyl-1,3,5-benzenetriol Synonym
- 2-Acetylphloroglucinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.14799999999997 g/mol | RDKit | |
| 168.148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trihydroxyacetophenone | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(O)=CC(O)=CC1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLEYFDVVXLMULC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | 2′,4′,6′-Trihydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.006 | RDKit |
| Molar Refractivity | 41.44090000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
