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Benzenamine Hydrochloride (1:1)
CAS: 142-04-1 | C6H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-04-1
Molecular Formula:
C6H8ClN
Molecular Weight:
129.58999999999997 g/mol
Names and Synonyms:
Benzenamine Hydrochloride (1:1)
Benzenamine hydrochloride
Aniline hydrochloride
Anilinium chloride
Phenylammonium chloride
Phenylamine hydrochloride
C.I. 76001
Benzenamine hydrochloride (1:1)
Benzenamine, hydrochloride
Aniline, hydrochloride
Benzenamine, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.Nc1ccccc1
InChI:
InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 129.59 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database |
| cas-boiling-point | 245 °C None | Legacy Database |
| cas-canonical-smile | Cl.NC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.22 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=MMCPOSDMTGQNKG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 196 °C None | Legacy Database |
| cas-name | Benzenamine hydrochloride (1:1) None | Legacy Database |
| LogP | 1.6906 | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.10240000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.58999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.034526936 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
