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1,2,3,6-Tetrahydro-4-Phenylpyridine
CAS: 10338-69-9 | C11H13N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10338-69-9
Molecular Formula:
C11H13N
Molecular Mass:
159.23 g/mol
Names and Synonyms:
1,2,3,6-Tetrahydro-4-Phenylpyridine
Pyridine, 1,2,3,6-tetrahydro-4-phenyl-
1,2,3,6-Tetrahydro-4-phenylpyridine
4-Phenyl-1,2,5,6-tetrahydropyridine
4-Phenyl-1,2,3,6-tetrahydropyridine
1,2,5,6-Tetrahydro-4-phenylpyridine
NSC 54451
4-Phenyl-3,6-dihydro-2H-pyridine
Identifiers:
SMILES:
C1=C(c2ccccc2)CCNC1
InChI:
InChI=1S/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-6,12H,7-9H2
Key Properties
Boiling Point
100-105 °C @ Press: 1.5 Torr
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 | 159.23 g/mol | CAS Common Chemistry |
| 159.23199999999997 g/mol | RDKit | |
| 159.104799416 g/mol | RDKit | |
| Boiling Point | 100-105 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C2=CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-6,12H,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OMPXTQYWYRWWPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,6-Tetrahydro-4-phenylpyridine | 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 | 2.0633 | RDKit |
| Molar Refractivity | 51.90570000000003 | RDKit |
