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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 Weight:
79.10199999999998 g/mol
Names and Synonyms:
Pyridine
Synonym
Pyridine
Synonym
Azabenzene
Synonym
Azine
Synonym
CP 32
Synonym
NSC 141574
Synonym
NSC 406123
Synonym
Identifiers:
SMILES:
c1ccncc1
InChI:
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 79.10 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyridine None | Legacy Database |
| cas-boiling-point | 115.2-115.3 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.98272 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -41.6 °C None | Legacy Database |
| cas-name | Pyridine None | Legacy Database |
| wikipedia-name | Pyridine None | Legacy Database |
| LogP | 1.0816 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 79.10199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 79.04219916 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.236999999999995 | RDKit |