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3-Methylpyridine
CAS: 108-99-6 | C6H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-99-6
Molecular Formula:
C6H7N
Molecular Weight:
93.129 g/mol
Names and Synonyms:
3-Methylpyridine
Synonym
Pyridine, 3-methyl-
Synonym
3-Picoline
Synonym
3-Methylpyridine
Synonym
β-Picoline
Synonym
β-Methylpyridine
Synonym
m-Picoline
Synonym
m-Methylpyridine
Synonym
NSC 18251
Synonym
Identifiers:
SMILES:
Cc1cccnc1
InChI:
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 93.129 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 93.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.39002 | RDKit |
| molecular_mass | 93.13 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methylpyridine None | Legacy Database |
| cas-boiling-point | 143-144 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC=C(C1)C None | Legacy Database |
| cas-density | 0.9566 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ITQTTZVARXURQS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -18.1 °C None | Legacy Database |
| cas-name | 3-Methylpyridine None | Legacy Database |
| wikipedia-name | 3-Methylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.973999999999993 | RDKit |