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Diallylammonium Chloride
CAS: 6147-66-6 | C6H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6147-66-6
Molecular Formula:
C6H12ClN
Molecular Mass:
133.62 g/mol
Names and Synonyms:
Diallylammonium Chloride
2-Propen-1-amine, N-2-propen-1-yl-, hydrochloride (1:1)
Diallylamine, hydrochloride
2-Propen-1-amine, N-2-propenyl-, hydrochloride
Diallylammonium chloride
Identifiers:
SMILES:
C=CCNCC=C.Cl
InChI:
InChI=1S/C6H11N.ClH/c1-3-5-7-6-4-2;/h3-4,7H,1-2,5-6H2;1H
Key Properties
Melting Point
164-165 °C @ Solvent: Acetone, Ethanol
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 | 133.62 g/mol | CAS Common Chemistry |
| 133.62199999999999 g/mol | RDKit | |
| 133.065827064 g/mol | RDKit | |
| Canonical SMILES | Cl.C=CCNCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N.ClH/c1-3-5-7-6-4-2;/h3-4,7H,1-2,5-6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PZNOBXVHZYGUEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C @ Solvent: Acetone, Ethanol | CAS Common Chemistry |
| Name | Diallylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.3698 | RDKit |
| Molar Refractivity | 40.51170000000001 | RDKit |
