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1-Naphthalenesulfonic Acid, 3-Diazo-3,4-Dihydro-4-Oxo-, Sodium Salt (1:1)
CAS: 64173-96-2 | C10H6N2NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64173-96-2
Molecular Formula:
C10H6N2NaO4S
Molecular Mass:
273.22 g/mol
Names and Synonyms:
1-Naphthalenesulfonic Acid, 3-Diazo-3,4-Dihydro-4-Oxo-, Sodium Salt (1:1)
1-Naphthalenesulfonic acid, 3-diazo-3,4-dihydro-4-oxo-, sodium salt (1:1)
1-Naphthalenesulfonic acid, 3-diazo-3,4-dihydro-4-oxo-, sodium salt
Identifiers:
SMILES:
[N-]=[N+]=C1C=C(S(=O)(=O)O)c2ccccc2C1=O.[Na]
InChI:
InChI=1S/C10H6N2O4S.Na/c11-12-8-5-9(17(14,15)16)6-3-1-2-4-7(6)10(8)13;/h1-5H,(H,14,15,16);
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 | 273.22 g/mol | CAS Common Chemistry |
| 273.225 g/mol | RDKit | |
| 272.994596952 g/mol | RDKit | |
| Canonical SMILES | [Na].[N-]=[N+]=C1C=C(C=2C=CC=CC2C1=O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O4S.Na/c11-12-8-5-9(17(14,15)16)6-3-1-2-4-7(6)10(8)13;/h1-5H,(H,14,15,16); | CAS Common Chemistry |
| InChI Key | InChIKey=VOIVYSZVXADINH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonic acid, 3-diazo-3,4-dihydro-4-oxo-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.84 Ų | RDKit |
| LogP | 0.4016000000000001 | RDKit |
| Molar Refractivity | 64.67850000000001 | RDKit |
