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Molecule
4-Piperidinecarbonitrile, 4-Phenyl-, Hydrochloride (1:1)
CAS: 51304-58-6 · C12H15ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51304-58-6
- Molecular Formula
- C12H15ClN2
- Molecular Mass
- 222.72 g/mol
Identifiers
CAS Registry Number
51304-58-6
SMILES
Cl.N#CC1(c2ccccc2)CCNCC1
InChI Key
CQPHZBOPSZGTJM-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2.ClH/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11;/h1-5,14H,6-9H2;1H
Names and Synonyms
- 4-Piperidinecarbonitrile, 4-Phenyl-, Hydrochloride (1:1) Systematic Name
- 4-Piperidinecarbonitrile, 4-phenyl-, hydrochloride (1:1) Synonym
- 4-Piperidinecarbonitrile, 4-phenyl-, monohydrochloride Synonym
- 4-Cyano-4-phenylpiperidine hydrochloride Synonym
- 4-Phenyl-4-piperidinecarbonitrile hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.72 g/mol | CAS Common Chemistry |
| 222.71899999999994 g/mol | RDKit | |
| 222.719 g/mol | RDKit | |
| 222.716 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N#CC1(C=2C=CC=CC2)CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2.ClH/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11;/h1-5,14H,6-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CQPHZBOPSZGTJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Piperidinecarbonitrile, 4-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 2.2531799999999995 | RDKit |
| 2.2532 | RDKit | |
| Molar Refractivity | 63.08470000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 222.09237616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 222.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15ClN2.
