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Molecule
4-Phenylpiperidine
CAS: 771-99-3 · C11H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 771-99-3
- Molecular Formula
- C11H15N
- Molecular Mass
- 161.25 g/mol
Identifiers
CAS Registry Number
771-99-3
SMILES
c1ccc(C2CCNCC2)cc1
InChI Key
UTBULQCHEUWJNV-UHFFFAOYSA-N
InChI
InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
Names and Synonyms
- 4-Phenylpiperidine Synonym
- Piperidine, 4-phenyl- Synonym
- 4-Phenylpiperidine Synonym
- NSC 89743 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.25 g/mol | CAS Common Chemistry |
| 161.248 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Phenylpiperidine | CAS Common Chemistry |
| Boiling Point | 257 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UTBULQCHEUWJNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.5 °C | CAS Common Chemistry |
| Name | 4-Phenylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1536 | RDKit |
| Molar Refractivity | 51.28670000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 161.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 161.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15N.
