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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
Names and Synonyms:
Gallacetophenone
Ethanone, 1-(2,3,4-trihydroxyphenyl)-
Acetophenone, 2′,3′,4′-trihydroxy-
Gallacetophenone
1-(2,3,4-Trihydroxyphenyl)ethanone
C.I. 57000
Alizarine Yellow C
Alizarin Yellow C
2′,3′,4′-Trihydroxyacetophenone
4-Acetylpyrogallol
NSC 66553
1-(2,3,4-Trihydroxyphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(O)c(O)c1O
InChI:
InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3
Key Properties
Melting Point
173 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.14799999999997 g/mol | RDKit | |
| 168.042258736 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 | RDKit |
