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Pyridine 2-Aldoxime
CAS: 873-69-8 | C6H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-69-8
Molecular Formula:
C6H6N2O
Molecular Weight:
122.12699999999998 g/mol
Names and Synonyms:
Pyridine 2-Aldoxime
Pyridine-2-carboxaldoxime
NSC 66484
Pyridine-2-carbaldoxime
2-Aldoximepyridine
2-Formylpyridine oxime
2-Pyridinaldoxime
2-Formylpyridine ketoxime
Pyridine 2-aldoxime
2-Pyridylaldoxime
2-Hydroxyiminomethyl pyridine
Picolinaldoxime
2-Pyridinealdoxime
Picolinaldehyde, oxime
2-Pyridinecarboxaldehyde, oxime
Identifiers:
SMILES:
ON=Cc1ccccn1
InChI:
InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H
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 | 122.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8896999999999999 | RDKit |
| molecular_mass | 122.13 g/mol | Legacy Database |
| cas-canonical-smile | ON=CC1=NC=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H None | Legacy Database |
| cas-inchi-key | InChIKey=MTFJSAGADRTKCI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 114 °C @ Solvent: Water None | Legacy Database |
| cas-name | Pyridine 2-aldoxime None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.61750000000001 | RDKit |
