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Benzamidine, Hydrochloride
CAS: 1670-14-0 | C7H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1670-14-0
Molecular Formula:
C7H9ClN2
Molecular Mass:
156.62 g/mol
Names and Synonyms:
Benzamidine, Hydrochloride
Benzenecarboximidamide, hydrochloride (1:1)
Benzamidine, monohydrochloride
Benzenecarboximidamide, monohydrochloride
Benzamidine, hydrochloride
Benzamidinium chloride
Amidinobenzene hydrochloride
Benzimidamide hydrochloride
Benzamidine hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)c1ccccc1
InChI:
InChI=1S/C7H8N2.ClH/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H3,8,9);1H
Key Properties
Melting Point
86-88 °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 | 156.62 g/mol | CAS Common Chemistry |
| 156.616 g/mol | RDKit | |
| 156.045425968 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2.ClH/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H3,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=LZCZIHQBSCVGRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-88 °C | CAS Common Chemistry |
| Name | Benzamidine, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| LogP | 1.39247 | RDKit |
| Molar Refractivity | 44.70610000000001 | RDKit |
