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Ethyl Isonicotinate
CAS: 1570-45-2 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1570-45-2
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
Ethyl Isonicotinate
4-Pyridinecarboxylic acid, ethyl ester
Isonicotinic acid, ethyl ester
Ethyl isonicotinate
4-Carbethoxypyridine
Ethyl 4-pyridinecarboxylate
4-Carboethoxypyridine
γ-Pyridinecarboxylic acid ethyl ester
4-Ethoxycarbonylpyridine
NSC 6854
Identifiers:
SMILES:
CCOC(=O)c1ccncc1
InChI:
InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
219.5 °C
CAS Common Chemistry
Melting Point
23 °C
CAS Common Chemistry
Density
1.50 g/cm³
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 | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5009 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 219.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCRPKBUFXAKDKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23 °C | CAS Common Chemistry |
| Name | Ethyl isonicotinate | 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 | 1.2583 | RDKit |
| Molar Refractivity | 40.193500000000014 | RDKit |
