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Molecule
Ethyl Isonicotinate
CAS: 1570-45-2 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1570-45-2
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
1570-45-2
SMILES
CCOC(=O)c1ccncc1
InChI Key
MCRPKBUFXAKDKI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3
Names and Synonyms
- Ethyl Isonicotinate Synonym
- 4-Pyridinecarboxylic acid, ethyl ester Synonym
- Isonicotinic acid, ethyl ester Synonym
- Ethyl isonicotinate Synonym
- 4-Carbethoxypyridine Synonym
- Ethyl 4-pyridinecarboxylate Synonym
- 4-Carboethoxypyridine Synonym
- γ-Pyridinecarboxylic acid ethyl ester Synonym
- 4-Ethoxycarbonylpyridine Synonym
- NSC 6854 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5009 g/cm3 @ 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 |
| 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
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 151.17 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
