Back to Search
2-Pyridinecarboxylic Acid, Methyl Ester
CAS: 2459-07-6 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2459-07-6
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
2-Pyridinecarboxylic Acid, Methyl Ester
2-Pyridinecarboxylic acid, methyl ester
Picolinic acid, methyl ester
Methyl picolinate
Methyl 2-pyridinecarboxylate
2-Carbomethoxypyridine
2-(Methoxycarbonyl)pyridine
NSC 1459
2-Picolinic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccccn1
InChI:
InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3
Key Properties
Boiling Point
112 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
18.7 °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 |
| 137.13799999999998 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Boiling Point | 112 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NMMIHXMBOZYNET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.7 °C | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, methyl ester | 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 |
