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Molecule
3-Hydroxyacetophenone
CAS: 121-71-1 · C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-71-1
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
121-71-1
SMILES
CC(=O)c1cccc(O)c1
InChI Key
LUJMEECXHPYQOF-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3
Names and Synonyms
- 3-Hydroxyacetophenone Synonym
- Ethanone, 1-(3-hydroxyphenyl)- Synonym
- Acetophenone, 3′-hydroxy- Synonym
- 1-(3-Hydroxyphenyl)ethanone Synonym
- m-Hydroxyacetophenone Synonym
- m-Acetylphenol Synonym
- 3-Hydroxyacetophenone Synonym
- 3-Acetylphenol Synonym
- 3′-Hydroxyacetophenone Synonym
- 3-Hydroxyphenylethanone Synonym
- NSC 2440 Synonym
- A 0104 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Hydroxyacetophenone | CAS Common Chemistry |
| Boiling Point | 296 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LUJMEECXHPYQOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | 3-Hydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.5948 | RDKit |
| Molar Refractivity | 38.111300000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
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 = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
