Back to Search
Molecule
Gallacetophenone
CAS: 528-21-2 · C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 528-21-2
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
528-21-2
SMILES
CC(=O)c1ccc(O)c(O)c1O
InChI Key
XIROXSOOOAZHLL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3
Names and Synonyms
- Gallacetophenone Synonym
- Ethanone, 1-(2,3,4-trihydroxyphenyl)- Synonym
- Acetophenone, 2′,3′,4′-trihydroxy- Synonym
- Gallacetophenone Synonym
- 1-(2,3,4-Trihydroxyphenyl)ethanone Synonym
- C.I. 57000 Synonym
- Alizarine Yellow C Synonym
- Alizarin Yellow C Synonym
- 2′,3′,4′-Trihydroxyacetophenone Synonym
- 4-Acetylpyrogallol Synonym
- NSC 66553 Synonym
- 1-(2,3,4-Trihydroxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.14799999999997 g/mol | RDKit | |
| 168.148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gallacetophenone | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(O)C(O)=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIROXSOOOAZHLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | Gallacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.006 | RDKit |
| Molar Refractivity | 41.44090000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 168.042258736 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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
