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Molecule
1,2-Benzenediamine, 4-Ethoxy-, Sulfate (1:1)
CAS: 85137-09-3 · C8H14N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85137-09-3
- Molecular Formula
- C8H14N2O5S
- Molecular Mass
- 250.28 g/mol
Identifiers
CAS Registry Number
85137-09-3
SMILES
CCOc1ccc(N)c(N)c1.O=S(=O)(O)O
InChI Key
AOWLQOMCVRWFEA-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O.H2O4S/c1-2-11-6-3-4-7(9)8(10)5-6;1-5(2,3)4/h3-5H,2,9-10H2,1H3;(H2,1,2,3,4)
Names and Synonyms
- 1,2-Benzenediamine, 4-Ethoxy-, Sulfate (1:1) Systematic Name
- 1,2-Benzenediamine, 4-ethoxy-, sulfate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.28 g/mol | CAS Common Chemistry |
| 250.27599999999998 g/mol | RDKit | |
| 250.276 g/mol | RDKit | |
| 250.269 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.O(C1=CC=C(N)C(N)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O.H2O4S/c1-2-11-6-3-4-7(9)8(10)5-6;1-5(2,3)4/h3-5H,2,9-10H2,1H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=AOWLQOMCVRWFEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Benzenediamine, 4-ethoxy-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.87 Ų | RDKit |
| LogP | 0.5969000000000002 | RDKit |
| 0.5969 | RDKit | |
| Molar Refractivity | 60.613200000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 250.062342548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 250.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14N2O5S.
