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4-Methylpyridine
CAS: 108-89-4 | C6H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-89-4
Molecular Formula:
C6H7N
Molecular Mass:
93.13 g/mol
Names and Synonyms:
4-Methylpyridine
Pyridine, 4-methyl-
4-Picoline
4-Methylpyridine
γ-Picoline
Ba 35846
p-Methylpyridine
p-Picoline
γ-Methylpyridine
NSC 18252
Identifiers:
SMILES:
Cc1ccncc1
InChI:
InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
Key Properties
Boiling Point
145 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
3.66 °C
CAS Common Chemistry
Density
0.95 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 | 93.13 g/mol | CAS Common Chemistry |
| 93.12899999999999 g/mol | RDKit | |
| 93.057849224 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9548 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methylpyridine | CAS Common Chemistry |
| Boiling Point | 145 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FKNQCJSGGFJEIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.66 °C | CAS Common Chemistry |
| Name | 4-Methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.39002 | RDKit |
| Molar Refractivity | 28.973999999999993 | RDKit |
