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1,4-Benzenediamine, N1-Phenyl-, Sulfate (2:1)
CAS: 4698-29-7 | C12H14N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4698-29-7
Molecular Formula:
C12H14N2O4S
Molecular Mass:
282.32 g/mol
Names and Synonyms:
1,4-Benzenediamine, N1-Phenyl-, Sulfate (2:1)
1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)
1,4-Benzenediamine, N-phenyl-, sulfate (2:1)
Identifiers:
SMILES:
Nc1ccc(Nc2ccccc2)cc1.O=S(=O)(O)O
InChI:
InChI=1S/C12H12N2.H2O4S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-5(2,3)4/h1-9,14H,13H2;(H2,1,2,3,4)
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 | 282.32 g/mol | CAS Common Chemistry |
| 282.321 g/mol | RDKit | |
| 282.067427928 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.NC1=CC=C(C=C1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2.H2O4S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;1-5(2,3)4/h1-9,14H,13H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=UVVQMPVXSOIGRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, N1-phenyl-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 112.65 Ų | RDKit |
| LogP | 2.3596 | RDKit |
| Molar Refractivity | 74.75650000000003 | RDKit |
