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Molecule
2,4-Diaminophenoxyethanol Dihydrochloride
CAS: 66422-95-5 · C8H14Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66422-95-5
- Molecular Formula
- C8H14Cl2N2O2
- Molecular Mass
- 241.12 g/mol
Identifiers
CAS Registry Number
66422-95-5
SMILES
Cl.Cl.Nc1ccc(OCCO)c(N)c1
InChI Key
VXYWXJXCQSDNHX-UHFFFAOYSA-N
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
Names and Synonyms
- 2,4-Diaminophenoxyethanol Dihydrochloride Synonym
- Ethanol, 2-(2,4-diaminophenoxy)-, hydrochloride (1:2) Synonym
- Ethanol, 2-(2,4-diaminophenoxy)-, dihydrochloride Synonym
- 2-(2,4-Diaminophenoxy)ethanol dihydrochloride Synonym
- 2,4-Diamino-1-(2-hydroxyethoxy)benzene dihydrochloride Synonym
- 2,4-Diaminophenoxyethanol dihydrochloride Synonym
- 4-2-Hydroxyethoxy-1,3-Benzenediamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.12 g/mol | CAS Common Chemistry |
| 241.11799999999997 g/mol | RDKit | |
| 241.118 g/mol | RDKit | |
| 241.112 g/mol | chempirical lib | |
| 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 |
| 1.0657 | RDKit | |
| Molar Refractivity | 62.34360000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 240.043233048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 241.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14Cl2N2O2.
