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Molecule
4-Acetyl-4-Phenylpiperidine Hydrochloride
CAS: 10315-03-4 · C13H18ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10315-03-4
- Molecular Formula
- C13H18ClNO
- Molecular Mass
- 239.75 g/mol
Identifiers
CAS Registry Number
10315-03-4
SMILES
CC(=O)C1(c2ccccc2)CCNCC1.Cl
InChI Key
JYDHZOIDIWUHDB-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO.ClH/c1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12;/h2-6,14H,7-10H2,1H3;1H
Names and Synonyms
- 4-Acetyl-4-Phenylpiperidine Hydrochloride Synonym
- Ethanone, 1-(4-phenyl-4-piperidinyl)-, hydrochloride (1:1) Synonym
- Ketone, methyl 4-phenyl-4-piperidyl, hydrochloride Synonym
- Ethanone, 1-(4-phenyl-4-piperidinyl)-, hydrochloride Synonym
- 4-Acetyl-4-phenylpiperidine hydrochloride Synonym
- 1-(4-Phenylpiperidin-4-yl)ethan-1-one hydrochloride Synonym
- 1-(4-Phenyl-4-piperidinyl)ethanone hydrochloride Synonym
- 1-(4-Phenyl-4-piperidyl)ethanone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.75 g/mol | CAS Common Chemistry |
| 239.74599999999995 g/mol | RDKit | |
| 239.746 g/mol | RDKit | |
| 239.743 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C)C1(C=2C=CC=CC2)CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO.ClH/c1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12;/h2-6,14H,7-10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JYDHZOIDIWUHDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-241 °C | CAS Common Chemistry |
| Name | 4-Acetyl-4-phenylpiperidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 2.3186000000000004 | RDKit |
| 2.3186 | RDKit | |
| Molar Refractivity | 68.15270000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 239.107691876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 239.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18ClNO.
