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Molecule
2-Propanone, 1-Amino-, Hydrochloride
CAS: 7737-17-9 · C3H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7737-17-9
- Molecular Formula
- C3H8ClNO
- Molecular Mass
- 109.56 g/mol
Identifiers
CAS Registry Number
7737-17-9
SMILES
CC(=O)CN.Cl
InChI Key
RUCLDQBBIJKQHO-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO.ClH/c1-3(5)2-4;/h2,4H2,1H3;1H
Names and Synonyms
- 2-Propanone, 1-Amino-, Hydrochloride Synonym
- 2-Propanone, 1-amino-, hydrochloride Synonym
- 2-Propanone, amino-, hydrochloride Synonym
- Aminoacetone hydrochloride Synonym
- 2-Oxopropylammonium chloride Synonym
- 1-Amino-2-propanone hydrochloride Synonym
- 1-Aminopropan-2-one hydrochloride salt Synonym
- 1-Aminoacetone Hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.56 g/mol | CAS Common Chemistry |
| 109.556 g/mol | RDKit | |
| 109.553 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO.ClH/c1-3(5)2-4;/h2,4H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RUCLDQBBIJKQHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-74 °C | CAS Common Chemistry |
| Name | 2-Propanone, 1-amino-, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | -0.04409999999999986 | RDKit |
| -0.0441 | RDKit | |
| Molar Refractivity | 26.983399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 109.029441556 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.
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MW = 109.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8ClNO.
