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2-Hydroxy-1-(4-Methoxyphenyl)Ethanone
CAS: 4136-21-4 | C9H10O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4136-21-4
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
2-Hydroxy-1-(4-Methoxyphenyl)Ethanone
Ethanone, 2-hydroxy-1-(4-methoxyphenyl)-
Acetophenone, 2-hydroxy-4′-methoxy-
2-Hydroxy-1-(4-methoxyphenyl)ethanone
2-Hydroxy-4′-methoxyacetophenone
1-p-Anisyl-2-hydroxyethanone
α-Hydroxy-4-methoxyacetophenone
NSC 67341
1-(4-Methoxyphenyl)-2-hydroxyethanone
2-Hydroxy-1-(4-methoxyphenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(=O)CO)cc1
InChI:
InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,10H,6H2,1H3
Key Properties
Melting Point
105 °C @ Solvent: Ethanol
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 |
| 166.17600000000002 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,10H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTOKFOPFITZGDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Hydroxy-1-(4-methoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.8701999999999999 | RDKit |
| Molar Refractivity | 44.41030000000002 | RDKit |
