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Molecule
Propylammonium Chloride
CAS: 556-53-6 · C3H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 556-53-6
- Molecular Formula
- C3H10ClN
- Molecular Mass
- 95.57 g/mol
Identifiers
CAS Registry Number
556-53-6
SMILES
CCCN.Cl
InChI Key
PYNUOAIJIQGACY-UHFFFAOYSA-N
InChI
InChI=1S/C3H9N.ClH/c1-2-3-4;/h2-4H2,1H3;1H
Names and Synonyms
- Propylammonium Chloride Common Name
- 1-Propanamine, hydrochloride (1:1) Synonym
- Propylamine, hydrochloride Synonym
- 1-Propanamine, hydrochloride Synonym
- 1-Propylammonium chloride Synonym
- Propylammonium chloride Synonym
- n-Propylamine hydrochloride Synonym
- n-Propylammonium chloride Synonym
- 1-Aminopropane hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.57 g/mol | CAS Common Chemistry |
| 95.573 g/mol | RDKit | |
| Canonical SMILES | Cl.NCCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H9N.ClH/c1-2-3-4;/h2-4H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PYNUOAIJIQGACY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | Propylammonium chloride | 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 | 0.7768999999999999 | RDKit |
| 0.7769 | RDKit | |
| Molar Refractivity | 26.593399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 95.05017699999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 95.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H10ClN.
