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Ethanimidic Acid, Ethyl Ester, Hydrochloride (1:1)
CAS: 2208-07-3 | C4H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2208-07-3
Molecular Formula:
C4H10ClNO
Molecular Mass:
123.58 g/mol
Names and Synonyms:
Ethanimidic Acid, Ethyl Ester, Hydrochloride (1:1)
Ethanimidic acid, ethyl ester, hydrochloride (1:1)
Acetimidic acid, ethyl ester, hydrochloride
Ethanimidic acid, ethyl ester, hydrochloride
Ethyl acetimidate hydrochloride
Ethyl iminoacetate hydrochloride
Ethyl acetocarboximidate hydrochloride
Ethyl ethanimidate hydrochloride
Ethyl acetoimidate hydrochloride
Ethyl acetoamidate hydrochloride
Ethyl ethanimidoate hydrochloride
Identifiers:
SMILES:
CCOC(C)=N.Cl
InChI:
InChI=1S/C4H9NO.ClH/c1-3-6-4(2)5;/h5H,3H2,1-2H3;1H
Key Properties
Melting Point
110-115 °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 | 123.58 g/mol | CAS Common Chemistry |
| 123.583 g/mol | RDKit | |
| 123.04509162 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO.ClH/c1-3-6-4(2)5;/h5H,3H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WGMHMVLZFAJNOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-115 °C | CAS Common Chemistry |
| Name | Ethanimidic acid, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.08 Ų | RDKit |
| LogP | 1.44187 | RDKit |
| Molar Refractivity | 32.27469999999999 | RDKit |
