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Pyridine, 4-Methyl-, 1-Oxide
CAS: 1003-67-4 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1003-67-4
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
1003-67-4
SMILES
Cc1cc[n+]([O-])cc1
InChI Key
IWYYIZOHWPCALJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Names and Synonyms
- Pyridine, 4-Methyl-, 1-Oxide Systematic Name
- Pyridine, 4-methyl-, 1-oxide Synonym
- 4-Picoline, 1-oxide Synonym
- 4-Methylpyridine N-oxide Synonym
- γ-Picoline N-oxide Synonym
- 4-Picoline N-oxide Synonym
- 4-Methylpyridine 1-oxide Synonym
- 4-Picoline oxide Synonym
- 4-Methylpyridine oxide Synonym
- γ-Picoline 1-oxide Synonym
- γ-Picoline oxide Synonym
- NSC 5086 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999999 g/mol | RDKit | |
| 109.128 g/mol | RDKit | |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | O=N1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWYYIZOHWPCALJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-40 °C | CAS Common Chemistry |
| Name | Pyridine, 4-methyl-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| 26.94 Ų | RDKit | |
| LogP | 0.62842 | RDKit |
| 0.6284 | RDKit | |
| 0.68 | chempirical lib | |
| Molar Refractivity | 30.138999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 109.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
Related
Related molecules
Other compounds with formula C6H7NO.
