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2′-Hydroxy-5′-Methoxyacetophenone
CAS: 705-15-7 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
705-15-7
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
2′-Hydroxy-5′-Methoxyacetophenone
Ethanone, 1-(2-hydroxy-5-methoxyphenyl)-
Acetophenone, 2′-hydroxy-5′-methoxy-
1-(2-Hydroxy-5-methoxyphenyl)ethanone
2-Hydroxy-5-methoxyacetophenone
2′-Hydroxy-5′-methoxyacetophenone
5-Methoxy-2-hydroxyacetophenone
2-Acetyl-4-methoxyphenol
1-(2-hydroxy-5-methoxyphenyl)ethanone
NSC 338218
2-Hydroxy-5-Methyloxyacetophenone
1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(O)c(C(C)=O)c1
InChI:
InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3
Key Properties
Boiling Point
78-86 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
52 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Boiling Point | 78-86 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 | RDKit |
