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2-Anthracenecarboxylic Acid
CAS: 613-08-1 | C15H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 613-08-1
- Molecular Formula
- C15H10O2
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
613-08-1
SMILES
O=C(O)c1ccc2cc3ccccc3cc2c1
InChI Key
RZRJYURCNBXIST-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/h1-9H,(H,16,17)
Names and Synonyms
- 2-Anthracenecarboxylic Acid Systematic Name
- 2-Anthracenecarboxylic acid Synonym
- 2-Anthroic acid Synonym
- NSC 406583 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=CC2=CC=3C=CC=CC3C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/h1-9H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=RZRJYURCNBXIST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270-280 °C | CAS Common Chemistry |
| Name | 2-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
Related
Related molecules
Other compounds with formula C15H10O2.
