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Molecule
4-Phenylpiperidine Hydrochloride
CAS: 10272-49-8 · C11H16ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10272-49-8
- Molecular Formula
- C11H16ClN
- Molecular Mass
- 197.71 g/mol
Identifiers
CAS Registry Number
10272-49-8
SMILES
Cl.c1ccc(C2CCNCC2)cc1
InChI Key
UPZJLQCUYUTZIE-UHFFFAOYSA-N
InChI
InChI=1S/C11H15N.ClH/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;/h1-5,11-12H,6-9H2;1H
Names and Synonyms
- 4-Phenylpiperidine Hydrochloride Systematic Name
- Piperidine, 4-phenyl-, hydrochloride (1:1) Synonym
- Piperidine, 4-phenyl-, hydrochloride Synonym
- 4-Phenylpiperidine hydrochloride Synonym
- 1,2,3,6-Tetrahydro-4-phenylpiperidine hydrochloride Synonym
- 4-Phenylpiperidinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.71 g/mol | CAS Common Chemistry |
| 197.709 g/mol | RDKit | |
| 197.706 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)C2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N.ClH/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;/h1-5,11-12H,6-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UPZJLQCUYUTZIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | 4-Phenylpiperidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.5754 | RDKit |
| Molar Refractivity | 58.534700000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 197.097127192 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
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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 = 197.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClN.
