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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 Mass:
129.59 g/mol
Names and Synonyms:
Benzenamine Hydrochloride (1:1)
Benzenamine, hydrochloride (1:1)
Aniline, hydrochloride
Benzenamine, hydrochloride
Benzenamine hydrochloride (1:1)
C.I. 76001
Phenylamine hydrochloride
Phenylammonium chloride
Anilinium chloride
Aniline hydrochloride
Benzenamine hydrochloride
Identifiers:
SMILES:
Cl.Nc1ccccc1
InChI:
InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H
Key Properties
Boiling Point
245 °C
CAS Common Chemistry
Melting Point
196 °C
CAS Common Chemistry
Density
1.22 g/cm³
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 | 129.59 g/mol | CAS Common Chemistry |
| 129.58999999999997 g/mol | RDKit | |
| 129.034526936 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.22 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | Cl.NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MMCPOSDMTGQNKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | Benzenamine hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.6906 | RDKit |
| Molar Refractivity | 38.10240000000002 | RDKit |
