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Molecule
Pyridine, 1,2,3,6-Tetrahydro-1-Methyl-4-Phenyl-, Hydrochloride (1:1)
CAS: 23007-85-4 · C12H16ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23007-85-4
- Molecular Formula
- C12H16ClN
- Molecular Mass
- 209.72 g/mol
Identifiers
CAS Registry Number
23007-85-4
SMILES
CN1CC=C(c2ccccc2)CC1.Cl
InChI Key
KOWJANGMTAZWDT-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N.ClH/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-7H,8-10H2,1H3;1H
Names and Synonyms
- Pyridine, 1,2,3,6-Tetrahydro-1-Methyl-4-Phenyl-, Hydrochloride (1:1) Systematic Name
- Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride (1:1) Synonym
- Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride Synonym
- 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.72 g/mol | CAS Common Chemistry |
| 209.71999999999997 g/mol | RDKit | |
| 209.717 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)C2=CCN(C)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N.ClH/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-7H,8-10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KOWJANGMTAZWDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-243 °C | CAS Common Chemistry |
| Name | Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.8273000000000015 | RDKit |
| 2.8273 | RDKit | |
| Molar Refractivity | 63.78100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 209.097127192 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 |
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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.
External Resources
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MW = 209.72 g/mol. Edit any field — others recompute live.
