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1,3-Diamino-4-(2-Hydroxyethoxy)Benzene Sulfate
CAS: 70643-20-8 | C8H14N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70643-20-8
Molecular Formula:
C8H14N2O6S
Molecular Mass:
266.28 g/mol
Names and Synonyms:
1,3-Diamino-4-(2-Hydroxyethoxy)Benzene Sulfate
Ethanol, 2-(2,4-diaminophenoxy)-, sulfate (1:1)
Ethanol, 2-(2,4-diaminophenoxy)-, sulfate (1:1) (salt)
1,3-Diamino-4-(2-hydroxyethoxy)benzene sulfate
Identifiers:
SMILES:
Nc1ccc(OCCO)c(N)c1.O=S(=O)(O)O
InChI:
InChI=1S/C8H12N2O2.H2O4S/c9-6-1-2-8(7(10)5-6)12-4-3-11;1-5(2,3)4/h1-2,5,11H,3-4,9-10H2;(H2,1,2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 266.28 g/mol | CAS Common Chemistry |
| 266.275 g/mol | RDKit | |
| 266.05725716800004 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OCCOC1=CC=C(N)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2.H2O4S/c9-6-1-2-8(7(10)5-6)12-4-3-11;1-5(2,3)4/h1-2,5,11H,3-4,9-10H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=UUHBEKCQQLDQNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diamino-4-(2-hydroxyethoxy)benzene sulfate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 156.09999999999997 Ų | RDKit |
| LogP | -0.43070000000000014 | RDKit |
| Molar Refractivity | 62.025000000000006 | RDKit |
