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2-Anthraquinonecarboxylic Acid
CAS: 117-78-2 | C15H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-78-2
Molecular Formula:
C15H8O4
Molecular Mass:
252.22 g/mol
Names and Synonyms:
2-Anthraquinonecarboxylic Acid
2-Anthracenecarboxylic acid, 9,10-dihydro-9,10-dioxo-
2-Anthroic acid, 9,10-dihydro-9,10-dioxo-
2-Anthraquinonecarboxylic acid
9,10-Dihydro-9,10-dioxo-2-anthracenecarboxylic acid
2-Carboxy-9,10-anthraquinone
β-Anthraquinonecarboxylic acid
2-Carboxyanthraquinone
9,10-Dioxoanthracene-2-carboxylic acid
9,10-Anthraquinone-2-carboxylic acid
NSC 5001
9,10-Dioxo-9,10-dihydro-2-anthracenecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19)
Key Properties
Melting Point
291 °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 | 252.22 g/mol | CAS Common Chemistry |
| 252.22499999999997 g/mol | RDKit | |
| 252.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C2C(=O)C=3C=CC=CC3C(=O)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ASDLSKCKYGVMAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 291 °C | CAS Common Chemistry |
| Name | 2-Anthraquinonecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 2.1601999999999997 | RDKit |
| Molar Refractivity | 66.70830000000001 | RDKit |
