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Molecule
1-Naphthalenediazonium, 2-Hydroxy-4-Sulfo-, Inner Salt
CAS: 887-76-3 · C10H6N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 887-76-3
- Molecular Formula
- C10H6N2O4S
- Molecular Mass
- 250.23 g/mol
Identifiers
CAS Registry Number
887-76-3
SMILES
N#[N+]c1c(O)cc(S(=O)(=O)[O-])c2ccccc12
InChI Key
QHIBNGIZPPHJAT-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5H,(H-,13,14,15,16)
Names and Synonyms
- 1-Naphthalenediazonium, 2-Hydroxy-4-Sulfo-, Inner Salt Synonym
- 1-Naphthalenediazonium, 2-hydroxy-4-sulfo-, inner salt Synonym
- 1-Naphthalenediazonium, 2-hydroxy-4-sulfo-, hydroxide, inner salt Synonym
- 2-Hydroxy-4-sulfo-1-naphthalenediazonium hydroxide, inner salt Synonym
- NSC 163345 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.23 g/mol | CAS Common Chemistry |
| 250.23499999999999 g/mol | RDKit | |
| 250.235 g/mol | RDKit | |
| 250.228 g/mol | chempirical lib | |
| Canonical SMILES | N#[N+]C1=C(O)C=C(C=2C=CC=CC12)S(=O)(=O)[O-] | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5H,(H-,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=QHIBNGIZPPHJAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthalenediazonium, 2-hydroxy-4-sulfo-, inner salt | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.57999999999998 Ų | RDKit |
| 105.58 Ų | RDKit | |
| 110.84 Ų | chempirical lib | |
| LogP | 1.93408 | RDKit |
| 1.9341 | RDKit | |
| Molar Refractivity | 58.32000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.004827672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 250.23 g/mol. Edit any field — others recompute live.
