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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
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

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

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