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Molecule
1,4-Benzenediamine, Sulfate (1:1)
CAS: 16245-77-5 · C6H10N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16245-77-5
- Molecular Formula
- C6H10N2O4S
- Molecular Mass
- 206.22 g/mol
Identifiers
CAS Registry Number
16245-77-5
SMILES
Nc1ccc(N)cc1.O=S(=O)(O)O
InChI Key
UFPKLWVNKAMAPE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)
Names and Synonyms
- 1,4-Benzenediamine, Sulfate (1:1) Synonym
- 1,4-Benzenediamine, sulfate (1:1) Synonym
- Benzene-1,4-diamine; hydroxy hydrogen sulfite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.22 g/mol | CAS Common Chemistry |
| 206.223 g/mol | RDKit | |
| 206.216 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.NC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2.H2O4S/c7-5-1-2-6(8)4-3-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=UFPKLWVNKAMAPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.64000000000001 Ų | RDKit |
| 126.64 Ų | RDKit | |
| LogP | 0.19820000000000026 | RDKit |
| 0.1982 | RDKit | |
| Molar Refractivity | 49.4442 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.0361278 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 = 206.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O4S.
