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Centrophenoxine
CAS: 3685-84-5 | C12H17Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3685-84-5
Molecular Formula:
C12H17Cl2NO3
Molecular Mass:
294.18 g/mol
Names and Synonyms:
Centrophenoxine
Acetic acid, 2-(4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1)
(4-Chlorophenoxy)-2-acetoxyethyldimethylammonium hydrochloride
2-(Dimethylamino)ethyl 2-(4-chlorophenoxy)acetate hydrochloride
Acetic acid, (p-chlorophenoxy)-, 2-(dimethylamino)ethyl ester hydrochloride
Acetic acid, (4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester, hydrochloride
Dimethylaminoethyl 4-chlorophenoxyacetate hydrochloride
Acephen
Centrophenoxine hydrochloride
Lucidryl hydrochloride
Meclofenoxate hydrochloride
Centrophenoxine
2-(Dimethylamino)ethyl (p-chlorophenoxy)acetate hydrochloride
Meclophenoxate hydrochloride
Acefen
Lucidril
Cerutil
Dimethylaminoethyl p-chlorophenoxyacetate hydrochloride
Helfergin
Marucotol
Methocynal
Cellative
Proserout
Brenal
Identifiers:
SMILES:
CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl
InChI:
InChI=1S/C12H16ClNO3.ClH/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11;/h3-6H,7-9H2,1-2H3;1H
Key Properties
Melting Point
135-139 °C
CAS Common Chemistry
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 | 294.18 g/mol | CAS Common Chemistry |
| 294.17799999999994 g/mol | RDKit | |
| 293.058548764 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCCN(C)C)COC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16ClNO3.ClH/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11;/h3-6H,7-9H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FIVHOHCAXWQPGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-139 °C | CAS Common Chemistry |
| Name | Centrophenoxine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.769999999999996 Ų | RDKit |
| LogP | 2.2454000000000005 | RDKit |
| Molar Refractivity | 73.70800000000003 | RDKit |
