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2,4-Diaminophenoxyethanol Dihydrochloride
CAS: 66422-95-5 | C8H14Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66422-95-5
Molecular Formula:
C8H14Cl2N2O2
Molecular Mass:
241.12 g/mol
Names and Synonyms:
2,4-Diaminophenoxyethanol Dihydrochloride
Ethanol, 2-(2,4-diaminophenoxy)-, hydrochloride (1:2)
Ethanol, 2-(2,4-diaminophenoxy)-, dihydrochloride
2-(2,4-Diaminophenoxy)ethanol dihydrochloride
2,4-Diamino-1-(2-hydroxyethoxy)benzene dihydrochloride
2,4-Diaminophenoxyethanol dihydrochloride
4-2-Hydroxyethoxy-1,3-Benzenediamine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.Nc1ccc(OCCO)c(N)c1
InChI:
InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.12 g/mol | CAS Common Chemistry |
| 241.11799999999997 g/mol | RDKit | |
| 240.043233048 g/mol | RDKit | |
| Canonical SMILES | Cl.OCCOC1=CC=C(N)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=VXYWXJXCQSDNHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Diaminophenoxyethanol dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.5 Ų | RDKit |
| LogP | 1.0656999999999999 | RDKit |
| Molar Refractivity | 62.34360000000002 | RDKit |
