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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
Names and Synonyms:
Ethoxazene Hydrochloride
1,3-Benzenediamine, 4-[2-(4-ethoxyphenyl)diazenyl]-, hydrochloride (1:1)
m-Phenylenediamine, 4-[(p-ethoxyphenyl)azo]-, monohydrochloride
1,3-Benzenediamine, 4-[(4-ethoxyphenyl)azo]-, monohydrochloride
SQ 2128
Ethoxazene hydrochloride
4-[(p-Ethoxyphenyl)azo]-m-phenylenediamine hydrochloride
NSC 7214
Serenium
Etoxazene hydrochloride
Identifiers:
SMILES:
CCOc1ccc(N=Nc2ccc(N)cc2N)cc1.Cl
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
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 |
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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 | 292.77 g/mol | CAS Common Chemistry |
| 292.7699999999999 g/mol | RDKit | |
| 292.109088844 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 84.30180000000001 | RDKit |
