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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
Names and Synonyms:
Benzenediazonium, 4-(Phenylamino)-, Sulfate (1:1)
Benzenediazonium, 4-(phenylamino)-, sulfate (1:1)
Benzenediazonium, p-anilino-, sulfate (1:1)
p-Anilinobenzenediazonium hydrogen sulfate
4-Diazodiphenylamine bisulfate
4-Diazodiphenylamine hydrogen sulfate
Diphenylamine-4-diazonium sulfate
p-(Phenylamino)benzenediazonium hydrogen sulfate
4-Anilinobenzenediazonium hydrogen sulfate
4-Diazodiphenylamine sulfate
Identifiers:
SMILES:
N#[N+]c1ccc(Nc2ccccc2)cc1.O=S(=O)([O-])O
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
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 | 293.30 g/mol | CAS Common Chemistry |
| 293.3040000000001 g/mol | RDKit | |
| 293.047026832 g/mol | RDKit | |
| 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 |
| LogP | 2.919380000000001 | RDKit |
| Molar Refractivity | 73.23670000000004 | RDKit |
