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Sodium 3-Hydroxy-2-Naphthoate
CAS: 14206-62-3 | C11H8NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14206-62-3
Molecular Formula:
C11H8NaO3
Molecular Mass:
211.17 g/mol
Names and Synonyms:
Sodium 3-Hydroxy-2-Naphthoate
2-Naphthalenecarboxylic acid, 3-hydroxy-, sodium salt (1:1)
2-Naphthoic acid, 3-hydroxy-, monosodium salt
2-Naphthalenecarboxylic acid, 3-hydroxy-, monosodium salt
Sodium 2-hydroxy-3-naphthoate
Sodium 3-hydroxy-2-naphthoate
3-Hydroxy-2-naphthalenecarboxylic acid sodium salt
Sodium 3-hydroxy-2-naphthalenecarboxylate
3-Hydroxy-2-naphthoic acid sodium salt
Identifiers:
SMILES:
O=C(O)c1cc2ccccc2cc1O.[Na]
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);
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 | 211.17 g/mol | CAS Common Chemistry |
| 211.172 g/mol | RDKit | |
| 211.037113396 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.326100000000025 | RDKit |
