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Molecule
Ethyl 2-Pyridinecarboxylate
CAS: 2524-52-9 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2524-52-9
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
2524-52-9
SMILES
CCOC(=O)c1ccccn1
InChI Key
FQYYIPZPELSLDK-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3
Names and Synonyms
- Ethyl 2-Pyridinecarboxylate Common Name
- 2-Pyridinecarboxylic acid, ethyl ester Synonym
- Picolinic acid, ethyl ester Synonym
- Ethyl 2-pyridinecarboxylate Synonym
- Ethyl picolinate Synonym
- 2-(Ethoxycarbonyl)pyridine Synonym
- Ethyl 2-picolinate Synonym
- NSC 31651 Synonym
- NSC 959 Synonym
- Ethyl pyridine-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 1 °C | CAS Common Chemistry |
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5123 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 243 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FQYYIPZPELSLDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-pyridinecarboxylate | 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 1.2583 | RDKit |
| Molar Refractivity | 40.193500000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 151.17 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
