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Methyl Isonicotinate
CAS: 2459-09-8 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2459-09-8
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
Methyl Isonicotinate
4-Pyridinecarboxylic acid, methyl ester
Isonicotinic acid, methyl ester
Methyl isonicotinate
Methyl 4-pyridinecarboxylate
4-Methoxycarbonylpyridine
4-Carbomethoxypyridine
NSC 18257
Identifiers:
SMILES:
COC(=O)c1ccncc1
InChI:
InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
Key Properties
Boiling Point
208 °C
CAS Common Chemistry
Melting Point
16.1 °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 | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_isonicotinate | CAS Common Chemistry |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLXYLDUSSBULGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.1 °C | CAS Common Chemistry |
| Name | Methyl isonicotinate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 0.8681999999999999 | RDKit |
| Molar Refractivity | 35.5765 | RDKit |
