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2-Ethoxybenzamidine Hydrochloride
CAS: 18637-00-8 | C9H13ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18637-00-8
Molecular Formula:
C9H13ClN2O
Molecular Mass:
200.67 g/mol
Names and Synonyms:
2-Ethoxybenzamidine Hydrochloride
Benzenecarboximidamide, 2-ethoxy-, hydrochloride (1:1)
Benzamidine, o-ethoxy-, monohydrochloride
Benzenecarboximidamide, 2-ethoxy-, monohydrochloride
2-Ethoxybenzamidine hydrochloride
2-Ethoxybenzene-1-carboximidamide hydrochloride
2-Ethoxybenzimidamide hydrochloride
Identifiers:
SMILES:
CCOc1ccccc1C(=N)N.Cl
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
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 | 200.67 g/mol | CAS Common Chemistry |
| 200.66899999999998 g/mol | RDKit | |
| 200.071640716 g/mol | RDKit | |
| 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 |
| LogP | 1.7911700000000002 | RDKit |
| Molar Refractivity | 55.87510000000002 | RDKit |
