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Benzenecarboximidamide, 4-Amino-, Hydrochloride (1:2)
CAS: 2498-50-2 | C7H11Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2498-50-2
Molecular Formula:
C7H11Cl2N3
Molecular Mass:
208.09 g/mol
Names and Synonyms:
Benzenecarboximidamide, 4-Amino-, Hydrochloride (1:2)
Benzenecarboximidamide, 4-amino-, hydrochloride (1:2)
Benzenecarboximidamide, 4-amino-, dihydrochloride
Benzamidine, p-amino-, dihydrochloride
p-Aminobenzamidine dihydrochloride
4-Aminobenzamidine dihydrochloride
4-Amidinoaniline dihydrochloride
SC 67235
Identifiers:
SMILES:
Cl.Cl.N=C(N)c1ccc(N)cc1
InChI:
InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H
Key Properties
Melting Point
>300 °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 | 208.09 g/mol | CAS Common Chemistry |
| 208.09200000000004 g/mol | RDKit | |
| 207.03300271199998 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 |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| 5 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.89 Ų | RDKit |
| 64.04 Ų | chempirical lib | |
| LogP | 1.39647 | RDKit |
| 1.3965 | RDKit | |
| 1.91 | chempirical lib | |
| Molar Refractivity | 56.36650000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
