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Benzenecarboximidic Acid, Ethyl Ester, Hydrochloride (1:1)
CAS: 5333-86-8 | C9H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5333-86-8
Molecular Formula:
C9H12ClNO
Molecular Mass:
185.65 g/mol
Names and Synonyms:
Benzenecarboximidic Acid, Ethyl Ester, Hydrochloride (1:1)
Benzenecarboximidic acid, ethyl ester, hydrochloride (1:1)
Benzimidic acid, ethyl ester, hydrochloride
Benzenecarboximidic acid, ethyl ester, hydrochloride
Ethyl benzimidate hydrochloride
Benzimidoyl ethyl ether hydrochloride
Ethyl iminobenzoate hydrochloride
Ethyl benzenecarboximidate hydrochloride
Identifiers:
SMILES:
CCOC(=N)c1ccccc1.Cl
InChI:
InChI=1S/C9H11NO.ClH/c1-2-11-9(10)8-6-4-3-5-7-8;/h3-7,10H,2H2,1H3;1H
Key Properties
Melting Point
119-120 °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 | 185.65 g/mol | CAS Common Chemistry |
| 185.654 g/mol | RDKit | |
| 185.060741684 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO.ClH/c1-2-11-9(10)8-6-4-3-5-7-8;/h3-7,10H,2H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MODZVIMSNXSQIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | Benzenecarboximidic acid, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.08 Ų | RDKit |
| LogP | 2.4702700000000006 | RDKit |
| Molar Refractivity | 52.14470000000003 | RDKit |
