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Molecule
Pyridine-D5
CAS: 7291-22-7 · C5H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7291-22-7
- Molecular Formula
- C5H5N
- Molecular Mass
- 84.13 g/mol
Identifiers
CAS Registry Number
7291-22-7
SMILES
[2H]c1nc([2H])c([2H])c([2H])c1[2H]
InChI Key
JUJWROOIHBZHMG-RALIUCGRSA-N
InChI
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/i1D,2D,3D,4D,5D
Names and Synonyms
- Pyridine-D5 Synonym
- Pyridine-2,3,4,5,6-d5 Synonym
- Pyridine-d5 Synonym
- Pentadeuteropyridine Synonym
- Perdeuteriopyridine Synonym
- 2,3,4,5,6-Pentadeuteriopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.13 g/mol | CAS Common Chemistry |
| 84.13250888999997 g/mol | RDKit | |
| 84.07358288999998 g/mol | RDKit | |
| 84.1325 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/i1D,2D,3D,4D,5D | CAS Common Chemistry |
| InChI Key | InChIKey=JUJWROOIHBZHMG-RALIUCGRSA-N | CAS Common Chemistry |
| Name | Pyridine-d5 | 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 | 24.237 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 79.102 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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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MW = 84.13 g/mol. Edit any field — others recompute live.
