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Molecule
1,3-Benzenediamine, 4-Nitro-, Sulfate (1:1)
CAS: 200295-57-4 · C6H9N3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 200295-57-4
- Molecular Formula
- C6H9N3O6S
- Molecular Mass
- 251.22 g/mol
Identifiers
CAS Registry Number
200295-57-4
SMILES
Nc1ccc([N+](=O)[O-])c(N)c1.O=S(=O)(O)O
InChI Key
STFQGUXLVLJZDB-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,3-Benzenediamine, 4-Nitro-, Sulfate (1:1) Systematic Name
- 1,3-Benzenediamine, 4-nitro-, sulfate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.22 g/mol | CAS Common Chemistry |
| 251.213 g/mol | chempirical lib | |
| 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 |
| 169.78 Ų | RDKit | |
| LogP | 0.10639999999999994 | RDKit |
| 0.1064 | RDKit | |
| Molar Refractivity | 56.098600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 251.021206008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 251.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O6S.
