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Molecule
Ethanimidic Acid, Ethyl Ester, Hydrochloride (1:1)
CAS: 2208-07-3 · C4H10ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2208-07-3
- Molecular Formula
- C4H10ClNO
- Molecular Mass
- 123.58 g/mol
Identifiers
CAS Registry Number
2208-07-3
SMILES
CCOC(C)=N.Cl
InChI Key
WGMHMVLZFAJNOT-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO.ClH/c1-3-6-4(2)5;/h5H,3H2,1-2H3;1H
Names and Synonyms
- Ethanimidic Acid, Ethyl Ester, Hydrochloride (1:1) Systematic Name
- Ethanimidic acid, ethyl ester, hydrochloride (1:1) Synonym
- Acetimidic acid, ethyl ester, hydrochloride Synonym
- Ethanimidic acid, ethyl ester, hydrochloride Synonym
- Ethyl acetimidate hydrochloride Synonym
- Ethyl iminoacetate hydrochloride Synonym
- Ethyl acetocarboximidate hydrochloride Synonym
- Ethyl ethanimidate hydrochloride Synonym
- Ethyl acetoimidate hydrochloride Synonym
- Ethyl acetoamidate hydrochloride Synonym
- Ethyl ethanimidoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.58 g/mol | CAS Common Chemistry |
| 123.583 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 |
| 1.4419 | RDKit | |
| Molar Refractivity | 32.27469999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 123.04509162 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 123.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10ClNO.
