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2-Propanone, 1-Amino-, Hydrochloride
CAS: 7737-17-9 | C3H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7737-17-9
Molecular Formula:
C3H8ClNO
Molecular Weight:
109.556 g/mol
Names and Synonyms:
2-Propanone, 1-Amino-, Hydrochloride
2-Propanone, 1-amino-, hydrochloride
2-Propanone, amino-, hydrochloride
Aminoacetone hydrochloride
2-Oxopropylammonium chloride
1-Amino-2-propanone hydrochloride
1-Aminopropan-2-one hydrochloride salt
1-Aminoacetone Hydrochloride
Identifiers:
SMILES:
CC(=O)CN.Cl
InChI:
InChI=1S/C3H7NO.ClH/c1-3(5)2-4;/h2,4H2,1H3;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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 109.56 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(C)CN | Legacy Database | |
| cas-inchi | InChI=1S/C3H7NO.ClH/c1-3(5)2-4;/h2,4H2,1H3;1H | Legacy Database | |
| cas-inchi-key | InChIKey=RUCLDQBBIJKQHO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 73-74 °C | Legacy Database | |
| cas-name | 2-Propanone, 1-amino-, hydrochloride | Legacy Database | |
| LogP | -0.04409999999999986 | RDKit | |
| Molecular | Molecular Weight | 109.556 g/mol | RDKit |
| Exact | Exact Molecular Weight | 109.029441556 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 43.09 Ų | RDKit |
| Molar | Molar Refractivity | 26.983399999999996 | RDKit |
