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Molecule
Benzamidine, Hydrochloride
CAS: 1670-14-0 · C7H9ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1670-14-0
- Molecular Formula
- C7H9ClN2
- Molecular Mass
- 156.62 g/mol
Identifiers
CAS Registry Number
1670-14-0
SMILES
Cl.N=C(N)c1ccccc1
InChI Key
LZCZIHQBSCVGRD-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2.ClH/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H3,8,9);1H
Names and Synonyms
- Benzamidine, Hydrochloride Systematic Name
- Benzenecarboximidamide, hydrochloride (1:1) Synonym
- Benzamidine, monohydrochloride Synonym
- Benzenecarboximidamide, monohydrochloride Synonym
- Benzamidine, hydrochloride Synonym
- Benzamidinium chloride Synonym
- Amidinobenzene hydrochloride Synonym
- Benzimidamide hydrochloride Synonym
- Benzamidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.62 g/mol | CAS Common Chemistry |
| 156.616 g/mol | RDKit | |
| 156.613 g/mol | chempirical lib | |
| 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 |
| 49.87 Ų | RDKit | |
| LogP | 1.39247 | RDKit |
| 1.3925 | RDKit | |
| 1.46 | chempirical lib | |
| Molar Refractivity | 44.70610000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.045425968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 156.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2.
