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Molecule
2-Propen-1-Amine, Hydrochloride (1:1)
CAS: 10017-11-5 · C3H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10017-11-5
- Molecular Formula
- C3H8ClN
- Molecular Mass
- 93.56 g/mol
Identifiers
CAS Registry Number
10017-11-5
SMILES
C=CCN.Cl
InChI Key
MLGWTHRHHANFCC-UHFFFAOYSA-N
InChI
InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H
Names and Synonyms
- 2-Propen-1-Amine, Hydrochloride (1:1) Systematic Name
- 2-Propen-1-amine, hydrochloride (1:1) Synonym
- Allylamine, hydrochloride Synonym
- 2-Propen-1-amine, hydrochloride Synonym
- Allylammonium chloride Synonym
- 2-Propenylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 93.56 g/mol | CAS Common Chemistry |
| 93.55699999999999 g/mol | RDKit | |
| 93.557 g/mol | RDKit | |
| 93.554 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=CCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H7N.ClH/c1-2-3-4;/h2H,1,3-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MLGWTHRHHANFCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 2-Propen-1-amine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.5529 | RDKit |
| Molar Refractivity | 26.499399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 93.03452693599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 93.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8ClN.
