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Molecule
2′-Hydroxy-5′-Methoxyacetophenone
CAS: 705-15-7 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 705-15-7
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
705-15-7
SMILES
COc1ccc(O)c(C(C)=O)c1
InChI Key
MLIBGOFSXXWRIY-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3
Names and Synonyms
- 2′-Hydroxy-5′-Methoxyacetophenone Systematic Name
- Ethanone, 1-(2-hydroxy-5-methoxyphenyl)- Synonym
- Acetophenone, 2′-hydroxy-5′-methoxy- Synonym
- 1-(2-Hydroxy-5-methoxyphenyl)ethanone Synonym
- 2-Hydroxy-5-methoxyacetophenone Synonym
- 2′-Hydroxy-5′-methoxyacetophenone Synonym
- 5-Methoxy-2-hydroxyacetophenone Synonym
- 2-Acetyl-4-methoxyphenol Synonym
- 1-(2-hydroxy-5-methoxyphenyl)ethanone Synonym
- NSC 338218 Synonym
- 2-Hydroxy-5-Methyloxyacetophenone Synonym
- 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(OC)=CC=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLIBGOFSXXWRIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 2′-Hydroxy-5′-methoxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.6034 | RDKit |
| Molar Refractivity | 44.66330000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
| Boiling Point | 78-86 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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100
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20
0 ppm
| 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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
