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2-Ethylpyridine
CAS: 100-71-0 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-71-0
Molecular Formula:
C7H9N
Molecular Mass:
107.16 g/mol
Names and Synonyms:
2-Ethylpyridine
Pyridine, 2-ethyl-
2-Ethylpyridine
α-Ethylpyridine
NSC 964
Identifiers:
SMILES:
CCc1ccccn1
InChI:
InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
148.6 °C
CAS Common Chemistry
Melting Point
-63.1 °C
CAS Common Chemistry
Density
0.93 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 | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999998 g/mol | RDKit | |
| 107.073499288 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9325 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 148.6 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRGGMCIBEHEAIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -63.1 °C | CAS Common Chemistry |
| Name | 2-Ethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.644 | RDKit |
| Molar Refractivity | 33.614999999999995 | RDKit |
