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2-Pyridinecarboxylic Acid, 6-Methyl-, Methyl Ester
CAS: 13602-11-4 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13602-11-4
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
2-Pyridinecarboxylic Acid, 6-Methyl-, Methyl Ester
2-Pyridinecarboxylic acid, 6-methyl-, methyl ester
6-Methylpyridine-2-carboxylic acid methyl ester
NSC 109151
6-Methylpyridin-2-carboxylic acid methyl ester
2-Methyl-6-methoxycarbonylpyridine
Picolinic acid, 6-methyl-, methyl ester
Methyl 6-methyl-2-pyridinecarboxylate
Methyl 6-methylpicolinate
6-Methylpicolinic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccc(C)n1
InChI:
InChI=1S/C8H9NO2/c1-6-4-3-5-7(9-6)8(10)11-2/h3-5H,1-2H3
Key Properties
Boiling Point
96-97 °C @ Press: 4 Torr
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 | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Boiling Point | 96-97 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1N=C(C=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6-4-3-5-7(9-6)8(10)11-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYWIZMOZBTXFIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinecarboxylic acid, 6-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.17662 | RDKit |
| Molar Refractivity | 40.31350000000001 | RDKit |
