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Ethanimidic Acid, Methyl Ester, Hydrochloride (1:1)
CAS: 14777-27-6 | C3H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14777-27-6
Molecular Formula:
C3H8ClNO
Molecular Mass:
109.56 g/mol
Names and Synonyms:
Ethanimidic Acid, Methyl Ester, Hydrochloride (1:1)
Ethanimidic acid, methyl ester, hydrochloride (1:1)
Acetimidic acid, methyl ester, hydrochloride
Ethanimidic acid, methyl ester, hydrochloride
Methyl acetimidate hydrochloride
Identifiers:
SMILES:
COC(C)=N.Cl
InChI:
InChI=1S/C3H7NO.ClH/c1-3(4)5-2;/h4H,1-2H3;1H
Key Properties
Melting Point
95-95.5 °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 | 109.56 g/mol | CAS Common Chemistry |
| 109.556 g/mol | RDKit | |
| 109.029441556 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO.ClH/c1-3(4)5-2;/h4H,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WHYJXXISOUGFLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-95.5 °C | CAS Common Chemistry |
| Name | Ethanimidic acid, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.08 Ų | RDKit |
| LogP | 1.0517699999999999 | RDKit |
| Molar Refractivity | 27.65769999999999 | RDKit |
