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Sodium 6-Hydroxy-2-Naphthalenesulfonate
CAS: 135-76-2 | C10H8NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-76-2
Molecular Formula:
C10H8NaO4S
Molecular Mass:
247.23 g/mol
Names and Synonyms:
Sodium 6-Hydroxy-2-Naphthalenesulfonate
2-Naphthalenesulfonic acid, 6-hydroxy-, sodium salt (1:1)
2-Naphthalenesulfonic acid, 6-hydroxy-, monosodium salt
Schaeffer's salt
Sodium β-naphthol-6-sulfonate
2-Naphthol-6-sodium sulfonate
Schaeffer salt
Sodium 2-naphthol-6-sulfonate
2-Naphthol-6-sulfonic acid sodium salt
Sodium 6-hydroxy-2-naphthalenesulfonate
6-Sulfo-2-naphthol sodium salt
2-Hydroxy-6-naphthalenesulfonic acid sodium salt
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2cc(O)ccc2c1.[Na]
InChI:
InChI=1S/C10H8O4S.Na/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;/h1-6,11H,(H,12,13,14);
Key Properties
Melting Point
123 °C
CAS Common Chemistry
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 | 247.23 g/mol | CAS Common Chemistry |
| 247.227 g/mol | RDKit | |
| 247.004099016 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C2C=C(O)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4S.Na/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;/h1-6,11H,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=HCUZOWXNUINXQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | Sodium 6-hydroxy-2-naphthalenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | 1.4113 | RDKit |
| Molar Refractivity | 61.181400000000025 | RDKit |
