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Molecule
3-Methylpyridine
CAS: 108-99-6 · C6H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-99-6
- Molecular Formula
- C6H7N
- Molecular Mass
- 93.13 g/mol
Identifiers
CAS Registry Number
108-99-6
SMILES
Cc1cccnc1
InChI Key
ITQTTZVARXURQS-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 93.13 g/mol | CAS Common Chemistry |
| 93.129 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9566 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylpyridine | CAS Common Chemistry |
| Boiling Point | 143-144 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ITQTTZVARXURQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18.1 °C | CAS Common Chemistry |
| Name | 3-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 |
| 12.36 Ų | chempirical lib | |
| LogP | 1.39002 | RDKit |
| 1.39 | RDKit | |
| Molar Refractivity | 28.973999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 93.057849224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 93.13 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N.
