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Benzylammonium Chloride
CAS: 3287-99-8 | C7H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3287-99-8
Molecular Formula:
C7H10ClN
Molecular Weight:
143.617 g/mol
Names and Synonyms:
Benzylammonium Chloride
Phenylmethanamine hydrochloride
Benzylammonium chloride
Benzenemethanamine, hydrochloride
Benzylamine, hydrochloride
Benzenemethanamine, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.NCc1ccccc1
InChI:
InChI=1S/C7H9N.ClH/c8-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;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 | 143.62 g/mol | Legacy Database |
| cas-inchi-key | InChIKey=XKXHCNPAFAXVRZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 262-263 °C None | Legacy Database |
| cas-name | Benzylammonium chloride None | Legacy Database |
| LogP | 1.5671000000000002 | RDKit |
| cas-canonical-smile | Cl.NCC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H9N.ClH/c8-6-7-4-2-1-3-5-7;/h1-5H,6,8H2;1H None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.617 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.050177 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.581400000000016 | RDKit |
