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Molecule
2-Ethoxybenzamidine Hydrochloride
CAS: 18637-00-8 · C9H13ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18637-00-8
- Molecular Formula
- C9H13ClN2O
- Molecular Mass
- 200.67 g/mol
Identifiers
CAS Registry Number
18637-00-8
SMILES
CCOc1ccccc1C(=N)N.Cl
InChI Key
NGMHLSBQVIXGNZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O.ClH/c1-2-12-8-6-4-3-5-7(8)9(10)11;/h3-6H,2H2,1H3,(H3,10,11);1H
Names and Synonyms
- 2-Ethoxybenzamidine Hydrochloride Systematic Name
- Benzenecarboximidamide, 2-ethoxy-, hydrochloride (1:1) Synonym
- Benzamidine, o-ethoxy-, monohydrochloride Synonym
- Benzenecarboximidamide, 2-ethoxy-, monohydrochloride Synonym
- 2-Ethoxybenzamidine hydrochloride Synonym
- 2-Ethoxybenzene-1-carboximidamide hydrochloride Synonym
- 2-Ethoxybenzimidamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.67 g/mol | CAS Common Chemistry |
| 200.66899999999998 g/mol | RDKit | |
| 200.669 g/mol | RDKit | |
| 200.666 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(N)C=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O.ClH/c1-2-12-8-6-4-3-5-7(8)9(10)11;/h3-6H,2H2,1H3,(H3,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NGMHLSBQVIXGNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxybenzamidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.099999999999994 Ų | RDKit |
| 59.1 Ų | RDKit | |
| LogP | 1.7911700000000002 | RDKit |
| 1.7912 | RDKit | |
| 1.95 | chempirical lib | |
| Molar Refractivity | 55.87510000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 200.071640716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 200.67 g/mol. Edit any field — others recompute live.
