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1-Naphthalenediazonium, 2-Hydroxy-4-Sulfo-, Inner Salt
CAS: 887-76-3 | C10H6N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
887-76-3
Molecular Formula:
C10H6N2O4S
Molecular Mass:
250.23 g/mol
Names and Synonyms:
1-Naphthalenediazonium, 2-Hydroxy-4-Sulfo-, Inner Salt
1-Naphthalenediazonium, 2-hydroxy-4-sulfo-, inner salt
1-Naphthalenediazonium, 2-hydroxy-4-sulfo-, hydroxide, inner salt
2-Hydroxy-4-sulfo-1-naphthalenediazonium hydroxide, inner salt
NSC 163345
Identifiers:
SMILES:
N#[N+]c1c(O)cc(S(=O)(=O)[O-])c2ccccc12
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)
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 | 250.23 g/mol | CAS Common Chemistry |
| 250.23499999999999 g/mol | RDKit | |
| 250.004827672 g/mol | RDKit | |
| 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 |
| LogP | 1.93408 | RDKit |
| Molar Refractivity | 58.32000000000003 | RDKit |
