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Molecule
Pyridine
CAS: 110-86-1 · C5H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-86-1
- Molecular Formula
- C5H5N
- Molecular Mass
- 79.10 g/mol
Identifiers
CAS Registry Number
110-86-1
SMILES
c1ccncc1
InChI Key
JUJWROOIHBZHMG-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
Names and Synonyms
- Pyridine Synonym
- Pyridine Synonym
- Azabenzene Synonym
- Azine Synonym
- CP 32 Synonym
- NSC 141574 Synonym
- NSC 406123 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 115.2-115.3 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=CC1 | CAS Common Chemistry |
| Molecular Mass | 79.10 g/mol | CAS Common Chemistry |
| 79.10199999999998 g/mol | RDKit | |
| 79.102 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.98272 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyridine | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.6 °C | CAS Common Chemistry |
| Name | Pyridine | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.0816 | RDKit |
| Molar Refractivity | 24.236999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 79.04219916 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 = 79.10 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
