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Molecule
Benzenamine Hydrochloride (1:1)
CAS: 142-04-1 · C6H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142-04-1
- Molecular Formula
- C6H8ClN
- Molecular Mass
- 129.59 g/mol
Identifiers
CAS Registry Number
142-04-1
SMILES
Cl.Nc1ccccc1
InChI Key
MMCPOSDMTGQNKG-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H
Names and Synonyms
- Benzenamine Hydrochloride (1:1) Common Name
- Benzenamine, hydrochloride (1:1) Synonym
- Aniline, hydrochloride Synonym
- Benzenamine, hydrochloride Synonym
- Benzenamine hydrochloride (1:1) Synonym
- C.I. 76001 Synonym
- Phenylamine hydrochloride Synonym
- Phenylammonium chloride Synonym
- Anilinium chloride Synonym
- Aniline hydrochloride Synonym
- Benzenamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.59 g/mol | CAS Common Chemistry |
| 129.58999999999997 g/mol | RDKit | |
| 129.587 g/mol | chempirical lib | |
| 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 |
| 1.72 | chempirical lib | |
| Molar Refractivity | 38.10240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.034526936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| 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.
External Resources
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Quick conversion
MW = 129.59 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8ClN.
