Back to Search
Molecule
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
Identifiers
CAS Registry Number
14777-27-6
SMILES
COC(C)=N.Cl
InChI Key
WHYJXXISOUGFLJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO.ClH/c1-3(4)5-2;/h4H,1-2H3;1H
Names and Synonyms
- Ethanimidic Acid, Methyl Ester, Hydrochloride (1:1) Systematic Name
- Ethanimidic acid, methyl ester, hydrochloride (1:1) Synonym
- Acetimidic acid, methyl ester, hydrochloride Synonym
- Ethanimidic acid, methyl ester, hydrochloride Synonym
- Methyl acetimidate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.56 g/mol | CAS Common Chemistry |
| 109.556 g/mol | RDKit | |
| 109.553 g/mol | chempirical lib | |
| 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 |
| 1.0518 | RDKit | |
| Molar Refractivity | 27.65769999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 109.029441556 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
Convert
Quick conversion
MW = 109.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8ClNO.
