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1,3-Benzenediamine, 4-Nitro-, Sulfate (1:1)
CAS: 200295-57-4 | C6H9N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
200295-57-4
Molecular Formula:
C6H9N3O6S
Molecular Mass:
251.22 g/mol
Names and Synonyms:
1,3-Benzenediamine, 4-Nitro-, Sulfate (1:1)
1,3-Benzenediamine, 4-nitro-, sulfate (1:1)
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])c(N)c1.O=S(=O)(O)O
InChI:
InChI=1S/C6H7N3O2.H2O4S/c7-4-1-2-6(9(10)11)5(8)3-4;1-5(2,3)4/h1-3H,7-8H2;(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 | 251.22 g/mol | CAS Common Chemistry |
| 251.021206008 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C=C1N.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O2.H2O4S/c7-4-1-2-6(9(10)11)5(8)3-4;1-5(2,3)4/h1-3H,7-8H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=STFQGUXLVLJZDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenediamine, 4-nitro-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 169.77999999999997 Ų | RDKit |
| LogP | 0.10639999999999994 | RDKit |
| Molar Refractivity | 56.098600000000005 | RDKit |
