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2-(2,5-Diaminophenyl)Ethanol Sulfate (1:1)
CAS: 93841-25-9 | C8H14N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93841-25-9
Molecular Formula:
C8H14N2O5S
Molecular Mass:
250.28 g/mol
Names and Synonyms:
2-(2,5-Diaminophenyl)Ethanol Sulfate (1:1)
Benzeneethanol, 2,5-diamino-, sulfate (1:1)
Benzeneethanol, 2,5-diamino-, sulfate (1:1) (salt)
2-(2,5-Diaminophenyl)ethanol sulfate (1:1)
Identifiers:
SMILES:
Nc1ccc(N)c(CCO)c1.O=S(=O)(O)O
InChI:
InChI=1S/C8H12N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;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
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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 | 250.28 g/mol | CAS Common Chemistry |
| 250.27600000000004 g/mol | RDKit | |
| 250.062342548 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OCCC1=CC(N)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;1-5(2,3)4/h1-2,5,11H,3-4,9-10H2;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=VBSLNFWECRRALP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2,5-Diaminophenyl)ethanol sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 146.87 Ų | RDKit |
| LogP | -0.2670000000000002 | RDKit |
| Molar Refractivity | 60.23400000000001 | RDKit |
