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Molecule
Benzenecarboximidamide, 4-Amino-, Hydrochloride (1:2)
CAS: 2498-50-2 · C7H11Cl2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2498-50-2
- Molecular Formula
- C7H11Cl2N3
- Molecular Mass
- 208.09 g/mol
Identifiers
CAS Registry Number
2498-50-2
SMILES
Cl.Cl.N=C(N)c1ccc(N)cc1
InChI Key
GHEHNICLPWTXJC-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H
Names and Synonyms
- Benzenecarboximidamide, 4-Amino-, Hydrochloride (1:2) Systematic Name
- Benzenecarboximidamide, 4-amino-, hydrochloride (1:2) Synonym
- Benzenecarboximidamide, 4-amino-, dihydrochloride Synonym
- Benzamidine, p-amino-, dihydrochloride Synonym
- p-Aminobenzamidine dihydrochloride Synonym
- 4-Aminobenzamidine dihydrochloride Synonym
- 4-Amidinoaniline dihydrochloride Synonym
- SC 67235 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.09 g/mol | CAS Common Chemistry |
| 208.09200000000004 g/mol | RDKit | |
| 208.092 g/mol | RDKit | |
| 208.086 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(N)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=GHEHNICLPWTXJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Benzenecarboximidamide, 4-amino-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.89 Ų | RDKit |
| LogP | 1.39647 | RDKit |
| 1.3965 | RDKit | |
| Molar Refractivity | 56.36650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.03300271199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 208.09 g/mol. Edit any field — others recompute live.
