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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 Weight:
123.583 g/mol
Names and Synonyms:
Ethanimidic Acid, Ethyl Ester, Hydrochloride (1:1)
Ethyl ethanimidoate hydrochloride
Ethyl acetoamidate hydrochloride
Ethyl acetoimidate hydrochloride
Ethyl ethanimidate hydrochloride
Ethyl acetocarboximidate hydrochloride
Ethyl iminoacetate hydrochloride
Ethyl acetimidate hydrochloride
Ethanimidic acid, ethyl ester, hydrochloride
Acetimidic acid, ethyl ester, hydrochloride
Ethanimidic acid, ethyl ester, hydrochloride (1:1)
Identifiers:
SMILES:
CCOC(C)=N.Cl
InChI:
InChI=1S/C4H9NO.ClH/c1-3-6-4(2)5;/h5H,3H2,1-2H3;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 |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 123.583 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 123.04509162 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 7 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 33.08 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.44187 | RDKit |
molecular_mass | 123.58 g/mol | Legacy Database |
cas-canonical-smile | Cl.N=C(OCC)C None | Legacy Database |
cas-inchi | InChI=1S/C4H9NO.ClH/c1-3-6-4(2)5;/h5H,3H2,1-2H3;1H None | Legacy Database |
cas-inchi-key | InChIKey=WGMHMVLZFAJNOT-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 110-115 °C None | Legacy Database |
cas-name | Ethanimidic acid, ethyl ester, hydrochloride (1:1) None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 32.27469999999999 | RDKit |