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2-Pyridineacetic Acid, Methyl Ester
CAS: 1658-42-0 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1658-42-0
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
2-Pyridineacetic Acid, Methyl Ester
2-Pyridineacetic acid, methyl ester
Methyl 2-pyridineacetate
Methyl 2-(2-pyridyl)acetate
Methyl 2-pyridylacetate
Methyl 2-pyridinylacetate
NSC 72093
2-[(Methoxycarbonyl)methyl]pyridine
2-Pyridylacetic acid methyl ester
Pyridin-2-ylacetic acid methyl ester
Methyl 2-(pyridin-2-yl)acetate
Identifiers:
SMILES:
COC(=O)Cc1ccccn1
InChI:
InChI=1S/C8H9NO2/c1-11-8(10)6-7-4-2-3-5-9-7/h2-5H,6H2,1H3
Key Properties
Boiling Point
120 °C @ Press: 10 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 | 120 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-11-8(10)6-7-4-2-3-5-9-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORAKNQSHWMHCEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridineacetic acid, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 0.7970999999999999 | RDKit |
| Molar Refractivity | 39.957000000000015 | RDKit |
