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Molecule
Benzenediazonium, 4-(Phenylamino)-, Sulfate (1:1)
CAS: 4477-28-5 · C12H11N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4477-28-5
- Molecular Formula
- C12H11N3O4S
- Molecular Mass
- 293.30 g/mol
Identifiers
CAS Registry Number
4477-28-5
SMILES
N#[N+]c1ccc(Nc2ccccc2)cc1.O=S(=O)([O-])O
InChI Key
FMRQRWPEQSPSDG-UHFFFAOYSA-M
InChI
InChI=1S/C12H10N3.H2O4S/c13-15-12-8-6-11(7-9-12)14-10-4-2-1-3-5-10;1-5(2,3)4/h1-9,14H;(H2,1,2,3,4)/q+1;/p-1
Names and Synonyms
- Benzenediazonium, 4-(Phenylamino)-, Sulfate (1:1) Systematic Name
- Benzenediazonium, 4-(phenylamino)-, sulfate (1:1) Synonym
- Benzenediazonium, p-anilino-, sulfate (1:1) Synonym
- p-Anilinobenzenediazonium hydrogen sulfate Synonym
- 4-Diazodiphenylamine bisulfate Synonym
- 4-Diazodiphenylamine hydrogen sulfate Synonym
- Diphenylamine-4-diazonium sulfate Synonym
- p-(Phenylamino)benzenediazonium hydrogen sulfate Synonym
- 4-Anilinobenzenediazonium hydrogen sulfate Synonym
- 4-Diazodiphenylamine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.30 g/mol | CAS Common Chemistry |
| 293.3040000000001 g/mol | RDKit | |
| 293.304 g/mol | RDKit | |
| 293.297 g/mol | chempirical lib | |
| Canonical SMILES | N#[N+]C1=CC=C(C=C1)NC=2C=CC=CC2.O=S(=O)([O-])O | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N3.H2O4S/c13-15-12-8-6-11(7-9-12)14-10-4-2-1-3-5-10;1-5(2,3)4/h1-9,14H;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FMRQRWPEQSPSDG-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Benzenediazonium, 4-(phenylamino)-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 117.61 Ų | RDKit |
| 122.87 Ų | chempirical lib | |
| LogP | 2.919380000000001 | RDKit |
| 2.9194 | RDKit | |
| Molar Refractivity | 73.23670000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 293.047026832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 293.30 g/mol. Edit any field — others recompute live.
