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Molecule
2′-Hydroxyacetophenone
CAS: 118-93-4 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-93-4
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
118-93-4
SMILES
CC(=O)c1ccccc1O
InChI Key
JECYUBVRTQDVAT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
Names and Synonyms
- 2′-Hydroxyacetophenone Synonym
- Ethanone, 1-(2-hydroxyphenyl)- Synonym
- Acetophenone, 2′-hydroxy- Synonym
- Acetophenone, o-hydroxy- Synonym
- 1-(2-Hydroxyphenyl)ethanone Synonym
- o-Hydroxyacetophenone Synonym
- 2′-Hydroxyacetophenone Synonym
- o-Acetylphenol Synonym
- 2-Acetylphenol Synonym
- o-Hydroxyphenyl methyl ketone Synonym
- 2-Hydroxyphenyl methyl ketone Synonym
- 2-Hydroxyacetophenone Synonym
- Methyl 2-hydroxyphenyl ketone Synonym
- 2-Hydroxyphenylethanone Synonym
- NSC 16933 Synonym
- NSC 44452 Synonym
- NSC 83568 Synonym
- NSC 9263 Synonym
- o-Hydroxyhypnone Synonym
- 1-(6-Hydroxyphenyl)ethanone Synonym
- 1-(2-Hydroxyphenyl)ethan-1-one Synonym
- 1-Acetyl-2-hydroxybenzene 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 | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1326 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 218 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JECYUBVRTQDVAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5 °C | CAS Common Chemistry |
| Name | 2′-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
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.
External Resources
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MW = 136.15 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
