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2-(Phenylmethyl)Pyridine
CAS: 101-82-6 | C12H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-82-6
Molecular Formula:
C12H11N
Molecular Mass:
169.23 g/mol
Names and Synonyms:
2-(Phenylmethyl)Pyridine
Pyridine, 2-(phenylmethyl)-
Pyridine, 2-benzyl-
2-(Phenylmethyl)pyridine
2-Benzylpyridine
CDD 3529
NSC 241072
NSC 4033
Identifiers:
SMILES:
c1ccc(Cc2ccccn2)cc1
InChI:
InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2
Key Properties
Boiling Point
277 °C
CAS Common Chemistry
Melting Point
12.5 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 169.23 g/mol | CAS Common Chemistry |
| 169.227 g/mol | RDKit | |
| 169.089149352 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.055 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 277 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCFUWBOSXMKGIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12.5 °C | CAS Common Chemistry |
| Name | 2-(Phenylmethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.6724000000000006 | RDKit |
| Molar Refractivity | 53.48500000000003 | RDKit |
