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Molecule
9-Anthracenecarboxylic Acid
CAS: 723-62-6 · C15H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 723-62-6
- Molecular Formula
- C15H10O2
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
723-62-6
SMILES
O=C(O)c1c2ccccc2cc2ccccc12
InChI Key
XGWFJBFNAQHLEF-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
Names and Synonyms
- 9-Anthracenecarboxylic Acid Synonym
- 9-Anthracenecarboxylic acid Synonym
- 9-Anthroic acid Synonym
- 9-Carboxyanthracene Synonym
- 9-Anthracenylcarboxylic acid Synonym
- NSC 151909 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.243 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=2C=CC=CC2C=C3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=XGWFJBFNAQHLEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C (decomp) | CAS Common Chemistry |
| Name | 9-Anthracenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.691200000000001 | RDKit |
| 3.6912 | RDKit | |
| Molar Refractivity | 68.41330000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.06807956 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
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MW = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O2.
