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1-Benzyl-3-Piperidone Hydrochloride
CAS: 50606-58-1 | C12H16ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50606-58-1
Molecular Formula:
C12H16ClNO
Molecular Mass:
225.72 g/mol
Names and Synonyms:
1-Benzyl-3-Piperidone Hydrochloride
3-Piperidinone, 1-(phenylmethyl)-, hydrochloride (1:1)
3-Piperidinone, 1-(phenylmethyl)-, hydrochloride
1-Benzyl-3-piperidone hydrochloride
1-Benzyl-3-piperidinone hydrochloride
N-Benzyl-3-piperidinone hydrochloride
N-Benzyl-3-piperidone hydrochloride
N-Benzylpiperidine-3-one hydrochloride
Monohydrochloride 1-benzylpiperidin-3-one
1-Benzylpiperidin-3-one monohydrochloride
Identifiers:
SMILES:
Cl.O=C1CCCN(Cc2ccccc2)C1
InChI:
InChI=1S/C12H15NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H
Key Properties
Melting Point
168-170 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 225.72 g/mol | CAS Common Chemistry |
| 225.71900000000002 g/mol | RDKit | |
| 225.092041812 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CN(CC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6H,4,7-10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OVWSFXNSJDMRPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | 1-Benzyl-3-piperidone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.2733 | RDKit |
| Molar Refractivity | 63.20800000000004 | RDKit |
