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Molecule
2-Ethoxy-1-Naphthalenecarboxylic Acid
CAS: 2224-00-2 · C13H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2224-00-2
- Molecular Formula
- C13H12O3
- Molecular Mass
- 216.24 g/mol
Identifiers
CAS Registry Number
2224-00-2
SMILES
CCOc1ccc2ccccc2c1C(=O)O
InChI Key
MYFBSSDLYGWAHH-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O3/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3,(H,14,15)
Names and Synonyms
- 2-Ethoxy-1-Naphthalenecarboxylic Acid Systematic Name
- 1-Naphthalenecarboxylic acid, 2-ethoxy- Synonym
- 1-Naphthoic acid, 2-ethoxy- Synonym
- 2-Ethoxy-1-naphthalenecarboxylic acid Synonym
- 2-Ethoxy-1-naphthoic acid Synonym
- 2-Ethoxynaphthalene-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 216.23599999999996 g/mol | RDKit | |
| 216.236 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(OCC)C=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O3/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MYFBSSDLYGWAHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | 2-Ethoxy-1-naphthalenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.936700000000001 | RDKit |
| 2.9367 | RDKit | |
| Molar Refractivity | 62.07630000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 216.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 216.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O3.
