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Molecule
2′,5′-Dihydroxyacetophenone
CAS: 490-78-8 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 490-78-8
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
490-78-8
SMILES
CC(=O)c1cc(O)ccc1O
InChI Key
WLDWSGZHNBANIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3
Names and Synonyms
- 2′,5′-Dihydroxyacetophenone Synonym
- Ethanone, 1-(2,5-dihydroxyphenyl)- Synonym
- Acetophenone, 2′,5′-dihydroxy- Synonym
- 1-(2,5-Dihydroxyphenyl)ethanone Synonym
- Quinacetophenone Synonym
- 2-Acetylhydroquinone Synonym
- 2′,5′-Dihydroxyacetophenone Synonym
- 1-Acetyl-2,5-dihydroxybenzene Synonym
- 2,5-Dihydroxy-1-acetylbenzene Synonym
- 2-Acetyl-1,4-benzenediol Synonym
- NSC 3759 Synonym
- 1-(2,5-Dihydroxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(O)=CC=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLDWSGZHNBANIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 2′,5′-Dihydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.3003999999999998 | RDKit |
| 1.3004 | RDKit | |
| Molar Refractivity | 39.776100000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
| Boiling Point | 86 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
