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Molecule
4-Chloroaniline Hydrochloride
CAS: 20265-96-7 · C6H7Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20265-96-7
- Molecular Formula
- C6H7Cl2N
- Molecular Mass
- 164.04 g/mol
Identifiers
CAS Registry Number
20265-96-7
SMILES
Cl.Nc1ccc(Cl)cc1
InChI Key
ISJBQSJDQZLCSF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClN.ClH/c7-5-1-3-6(8)4-2-5;/h1-4H,8H2;1H
Names and Synonyms
- 4-Chloroaniline Hydrochloride Synonym
- Benzenamine, 4-chloro-, hydrochloride (1:1) Synonym
- Aniline, p-chloro-, hydrochloride Synonym
- Benzenamine, 4-chloro-, hydrochloride Synonym
- p-Chloroaniline hydrochloride Synonym
- p-Chlorophenylamine hydrochloride Synonym
- 4-Chloroaniline hydrochloride Synonym
- p-Chloroanilinium chloride Synonym
- 4-Chlorobenzenamine hydrochloride Synonym
- 4-Chlorophenylammonium chloride Synonym
- 4-Chloroanilinium chloride Synonym
- 4-Chloroaniline monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.04 g/mol | CAS Common Chemistry |
| 164.035 g/mol | RDKit | |
| 164.029 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClN.ClH/c7-5-1-3-6(8)4-2-5;/h1-4H,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ISJBQSJDQZLCSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 4-Chloroaniline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3440000000000003 | RDKit |
| 2.344 | RDKit | |
| 2.29 | chempirical lib | |
| Molar Refractivity | 43.112400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.995554584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 164.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7Cl2N.
