Back to Search
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
Names and Synonyms:
3-Hydroxyacetophenone
Ethanone, 1-(3-hydroxyphenyl)-
Acetophenone, 3′-hydroxy-
1-(3-Hydroxyphenyl)ethanone
m-Hydroxyacetophenone
m-Acetylphenol
3-Hydroxyacetophenone
3-Acetylphenol
3′-Hydroxyacetophenone
3-Hydroxyphenylethanone
NSC 2440
A 0104
Identifiers:
SMILES:
CC(=O)c1cccc(O)c1
InChI:
InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3
Key Properties
Boiling Point
296 °C
CAS Common Chemistry
Melting Point
96 °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 | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| 136.052429496 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 | RDKit |
