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Molecule
Benzimidoyl ethyl ether hydrochloride
CAS: 5333-86-8 · C9H12ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5333-86-8
- Molecular Formula
- C9H12ClNO
- Molecular Mass
- 185.65 g/mol
Identifiers
CAS Registry Number
5333-86-8
SMILES
CCOC(=N)c1ccccc1.Cl
InChI Key
MODZVIMSNXSQIH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO.ClH/c1-2-11-9(10)8-6-4-3-5-7-8;/h3-7,10H,2H2,1H3;1H
Names and Synonyms
- Benzimidoyl ethyl ether hydrochloride Synonym
- Ethyl iminobenzoate hydrochloride Synonym
- Benzenecarboximidic Acid, Ethyl Ester, Hydrochloride (1:1) Synonym
- Benzenecarboximidic acid, ethyl ester, hydrochloride (1:1) Synonym
- Benzimidic acid, ethyl ester, hydrochloride Synonym
- Benzenecarboximidic acid, ethyl ester, hydrochloride Synonym
- Ethyl benzimidate hydrochloride Synonym
- Ethyl benzenecarboximidate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.65 g/mol | CAS Common Chemistry |
| 185.654 g/mol | RDKit | |
| 185.651 g/mol | chempirical lib | |
| 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 |
| 2.4703 | RDKit | |
| 2.3 | chempirical lib | |
| Molar Refractivity | 52.14470000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 185.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 185.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12ClNO.
