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Molecule
Ethoxazene Hydrochloride
CAS: 2313-87-3 · C14H17ClN4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2313-87-3
- Molecular Formula
- C14H17ClN4O
- Molecular Mass
- 292.77 g/mol
Identifiers
CAS Registry Number
2313-87-3
SMILES
CCOc1ccc(N=Nc2ccc(N)cc2N)cc1.Cl
InChI Key
IWHXNINOLLNFGP-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N4O.ClH/c1-2-19-12-6-4-11(5-7-12)17-18-14-8-3-10(15)9-13(14)16;/h3-9H,2,15-16H2,1H3;1H
Names and Synonyms
- Ethoxazene Hydrochloride Common Name
- 1,3-Benzenediamine, 4-[2-(4-ethoxyphenyl)diazenyl]-, hydrochloride (1:1) Synonym
- m-Phenylenediamine, 4-[(p-ethoxyphenyl)azo]-, monohydrochloride Synonym
- 1,3-Benzenediamine, 4-[(4-ethoxyphenyl)azo]-, monohydrochloride Synonym
- SQ 2128 Synonym
- Ethoxazene hydrochloride Synonym
- 4-[(p-Ethoxyphenyl)azo]-m-phenylenediamine hydrochloride Synonym
- NSC 7214 Synonym
- Serenium Synonym
- Etoxazene hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.77 g/mol | CAS Common Chemistry |
| 292.7699999999999 g/mol | RDKit | |
| 292.767 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N(=NC1=CC=C(N)C=C1N)C2=CC=C(OCC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N4O.ClH/c1-2-19-12-6-4-11(5-7-12)17-18-14-8-3-10(15)9-13(14)16;/h3-9H,2,15-16H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=IWHXNINOLLNFGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethoxazene hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.99 Ų | RDKit |
| LogP | 4.086900000000003 | RDKit |
| 4.0869 | RDKit | |
| Molar Refractivity | 84.30180000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 292.109088844 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.
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MW = 292.77 g/mol. Edit any field — others recompute live.
