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Benzenecarboximidamide, 4-Chloro-, Hydrochloride (1:1)
CAS: 14401-51-5 | C7H8Cl2N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
14401-51-5
Molecular Formula:
C7H8Cl2N2
Molecular Mass:
191.06 g/mol
Names and Synonyms:
Benzenecarboximidamide, 4-Chloro-, Hydrochloride (1:1)
4-Chlorobenzamidine hydrochloride
Benzenecarboximidamide, 4-chloro-, hydrochloride (1:1)
Benzamidine, p-chloro-, monohydrochloride
Benzenecarboximidamide, 4-chloro-, monohydrochloride
Benzamidine, p-chloro-, hydrochloride
p-Chlorobenzamidine hydrochloride
4-Chlorophenylamidine hydrochloride
4-Chlorobenzenecarboximidamide monohydrochloride
4-Chlorobenzenecarboximidamide hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)c1ccc(Cl)cc1
InChI:
InChI=1S/C7H7ClN2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H3,9,10);1H
Key Properties
Melting Point
241-242 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.06 g/mol | CAS Common Chemistry |
| 191.061 g/mol | RDKit | |
| 190.006453616 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H3,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=RXAOGVQDNBYURA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-242 °C | CAS Common Chemistry |
| Name | Benzenecarboximidamide, 4-chloro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.04587 | RDKit |
| Molar Refractivity | 49.71610000000001 | RDKit |
