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4-Chloroaniline Hydrochloride
CAS: 20265-96-7 | C6H7Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20265-96-7
Molecular Formula:
C6H7Cl2N
Molecular Mass:
164.04 g/mol
Names and Synonyms:
4-Chloroaniline Hydrochloride
Benzenamine, 4-chloro-, hydrochloride (1:1)
Aniline, p-chloro-, hydrochloride
Benzenamine, 4-chloro-, hydrochloride
p-Chloroaniline hydrochloride
p-Chlorophenylamine hydrochloride
4-Chloroaniline hydrochloride
p-Chloroanilinium chloride
4-Chlorobenzenamine hydrochloride
4-Chlorophenylammonium chloride
4-Chloroanilinium chloride
4-Chloroaniline monohydrochloride
Identifiers:
SMILES:
Cl.Nc1ccc(Cl)cc1
InChI:
InChI=1S/C6H6ClN.ClH/c7-5-1-3-6(8)4-2-5;/h1-4H,8H2;1H
Key Properties
Melting Point
69-70 °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 | 164.04 g/mol | CAS Common Chemistry |
| 164.035 g/mol | RDKit | |
| 162.995554584 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.112400000000015 | RDKit |
