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Molecule
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
Identifiers
CAS Registry Number
14401-51-5
SMILES
Cl.N=C(N)c1ccc(Cl)cc1
InChI Key
RXAOGVQDNBYURA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H3,9,10);1H
Names and Synonyms
- Benzenecarboximidamide, 4-Chloro-, Hydrochloride (1:1) Systematic Name
- 4-Chlorobenzamidine hydrochloride Synonym
- Benzenecarboximidamide, 4-chloro-, hydrochloride (1:1) Synonym
- Benzamidine, p-chloro-, monohydrochloride Synonym
- Benzenecarboximidamide, 4-chloro-, monohydrochloride Synonym
- Benzamidine, p-chloro-, hydrochloride Synonym
- p-Chlorobenzamidine hydrochloride Synonym
- 4-Chlorophenylamidine hydrochloride Synonym
- 4-Chlorobenzenecarboximidamide monohydrochloride Synonym
- 4-Chlorobenzenecarboximidamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.06 g/mol | CAS Common Chemistry |
| 191.061 g/mol | RDKit | |
| 191.055 g/mol | chempirical lib | |
| 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 |
| 49.87 Ų | RDKit | |
| LogP | 2.04587 | RDKit |
| 2.0459 | RDKit | |
| 2.02 | chempirical lib | |
| Molar Refractivity | 49.71610000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.006453616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
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MW = 191.06 g/mol. Edit any field — others recompute live.
