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Molecule
4-Pyridinealdoxime
CAS: 696-54-8 · C6H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 696-54-8
- Molecular Formula
- C6H6N2O
- Molecular Mass
- 122.13 g/mol
Identifiers
CAS Registry Number
696-54-8
SMILES
ON=Cc1ccncc1
InChI Key
OFYLBLSSPQTTHT-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H
Names and Synonyms
- 4-Pyridinealdoxime Systematic Name
- 4-Pyridinecarboxaldehyde, oxime Synonym
- Isonicotinaldehyde, oxime Synonym
- 4-Pyridinealdoxime Synonym
- 4-(Hydroxyiminomethyl)pyridine Synonym
- NSC 63847 Synonym
- 4-Pyridinaldoxime Synonym
- Pyridine-4-carboxaldoxime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999998 g/mol | RDKit | |
| 122.127 g/mol | RDKit | |
| Canonical SMILES | ON=CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=OFYLBLSSPQTTHT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-133 °C | CAS Common Chemistry |
| Name | 4-Pyridinealdoxime | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 0.8896999999999999 | RDKit |
| 0.8897 | RDKit | |
| Molar Refractivity | 33.61750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 122.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O.
