Back to Search
Molecule
3,5-Dihydroxyacetophenone
CAS: 51863-60-6 · C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51863-60-6
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
51863-60-6
SMILES
CC(=O)c1cc(O)cc(O)c1
InChI Key
WQXWIKCZNIGMAP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3
Names and Synonyms
- 3,5-Dihydroxyacetophenone Systematic Name
- Ethanone, 1-(3,5-dihydroxyphenyl)- Synonym
- Acetophenone, 3′,5′-dihydroxy- Synonym
- 1-(3,5-Dihydroxyphenyl)ethanone Synonym
- 3,5-Dihydroxyacetophenone Synonym
- 3′,5′-Dihydroxyacetophenone Synonym
- 3′,5′-Dihydroxyphenyl methyl ketone Synonym
- 1-(3,5-Dihydroxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(O)C=C(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQXWIKCZNIGMAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | 3,5-Dihydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.3004 | RDKit |
| Molar Refractivity | 39.776100000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 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
Convert
Quick conversion
MW = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
