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Pyridine, 1,2,3,6-Tetrahydro-1-Methyl-4-Phenyl-, Hydrochloride (1:1)
CAS: 23007-85-4 | C12H16ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23007-85-4
Molecular Formula:
C12H16ClN
Molecular Mass:
209.72 g/mol
Names and Synonyms:
Pyridine, 1,2,3,6-Tetrahydro-1-Methyl-4-Phenyl-, Hydrochloride (1:1)
Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride (1:1)
Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-, hydrochloride
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine hydrochloride
Identifiers:
SMILES:
CN1CC=C(c2ccccc2)CC1.Cl
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
Key Properties
Melting Point
241-243 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.72 g/mol | CAS Common Chemistry |
| 209.71999999999997 g/mol | RDKit | |
| 209.097127192 g/mol | RDKit | |
| 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 |
| LogP | 2.8273000000000015 | RDKit |
| Molar Refractivity | 63.78100000000004 | RDKit |
