Back to Search
4-Pyridinealdoxime
CAS: 696-54-8 | C6H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-54-8
Molecular Formula:
C6H6N2O
Molecular Mass:
122.13 g/mol
Names and Synonyms:
4-Pyridinealdoxime
4-Pyridinecarboxaldehyde, oxime
Isonicotinaldehyde, oxime
4-Pyridinealdoxime
4-(Hydroxyiminomethyl)pyridine
NSC 63847
4-Pyridinaldoxime
Pyridine-4-carboxaldoxime
Identifiers:
SMILES:
ON=Cc1ccncc1
InChI:
InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H
Key Properties
Melting Point
130-133 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999998 g/mol | RDKit | |
| 122.048012812 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 |
| LogP | 0.8896999999999999 | RDKit |
| Molar Refractivity | 33.61750000000001 | RDKit |
