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Molecule
Benzylammonium Chloride
CAS: 3287-99-8 · C7H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3287-99-8
- Molecular Formula
- C7H10ClN
- Molecular Mass
- 143.62 g/mol
Identifiers
CAS Registry Number
3287-99-8
SMILES
Cl.NCc1ccccc1
InChI Key
XKXHCNPAFAXVRZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N.ClH/c8-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;1H
Names and Synonyms
- Benzylammonium Chloride Common Name
- Benzenemethanamine, hydrochloride (1:1) Synonym
- Benzylamine, hydrochloride Synonym
- Benzenemethanamine, hydrochloride Synonym
- Benzylammonium chloride Synonym
- Phenylmethanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.62 g/mol | CAS Common Chemistry |
| 143.617 g/mol | RDKit | |
| 143.614 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N.ClH/c8-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XKXHCNPAFAXVRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-263 °C | CAS Common Chemistry |
| Name | Benzylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.5671000000000002 | RDKit |
| 1.5671 | RDKit | |
| Molar Refractivity | 41.581400000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 143.050177 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10ClN.
