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Molecule
Sodium 3-Hydroxy-2-Naphthoate
CAS: 14206-62-3 · C11H8NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14206-62-3
- Molecular Formula
- C11H8NaO3
- Molecular Mass
- 211.17 g/mol
Identifiers
CAS Registry Number
14206-62-3
SMILES
O=C(O)c1cc2ccccc2cc1O.[Na]
InChI Key
QHBWFMCAOZZWRK-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O3.Na/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;/h1-6,12H,(H,13,14);
Names and Synonyms
- Sodium 3-Hydroxy-2-Naphthoate Common Name
- 2-Naphthalenecarboxylic acid, 3-hydroxy-, sodium salt (1:1) Synonym
- 2-Naphthoic acid, 3-hydroxy-, monosodium salt Synonym
- 2-Naphthalenecarboxylic acid, 3-hydroxy-, monosodium salt Synonym
- Sodium 2-hydroxy-3-naphthoate Synonym
- Sodium 3-hydroxy-2-naphthoate Synonym
- 3-Hydroxy-2-naphthalenecarboxylic acid sodium salt Synonym
- Sodium 3-hydroxy-2-naphthalenecarboxylate Synonym
- 3-Hydroxy-2-naphthoic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.17 g/mol | CAS Common Chemistry |
| 211.172 g/mol | RDKit | |
| 212.18 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC=2C=CC=CC2C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O3.Na/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;/h1-6,12H,(H,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=QHBWFMCAOZZWRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 3-hydroxy-2-naphthoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.8627999999999996 | RDKit |
| 1.8628 | RDKit | |
| Molar Refractivity | 58.326100000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.037113396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 211.17 g/mol. Edit any field — others recompute live.
