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Molecule
3-Pyridinecarboxylic Acid, 6-Chloro-, Ethyl Ester
CAS: 49608-01-7 · C8H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49608-01-7
- Molecular Formula
- C8H8ClNO2
- Molecular Mass
- 185.61 g/mol
Identifiers
CAS Registry Number
49608-01-7
SMILES
CCOC(=O)c1ccc(Cl)nc1
InChI Key
ILDJJTQWIZLGPO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
Names and Synonyms
- 3-Pyridinecarboxylic Acid, 6-Chloro-, Ethyl Ester Systematic Name
- 3-Pyridinecarboxylic acid, 6-chloro-, ethyl ester Synonym
- Ethyl 6-chloronicotinate Synonym
- Ethyl 2-chloro-5-pyridinecarboxylate Synonym
- 6-Chloronicotinic acid ethyl ester Synonym
- Ethyl 6-chloro-3-pyridinecarboxylate Synonym
- 2-Chloropyridine-5-carboxylic acid ethyl ester Synonym
- Ethyl 6-chloro-3-nicotinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.61 g/mol | CAS Common Chemistry |
| 185.60999999999999 g/mol | RDKit | |
| 185.607 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILDJJTQWIZLGPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) | CAS Common Chemistry |
| Name | 3-Pyridinecarboxylic acid, 6-chloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.9117 | RDKit |
| Molar Refractivity | 45.20350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 185.024356176 g/mol | RDKit |
| Boiling Point | 150 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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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MW = 185.61 g/mol. Edit any field — others recompute live.
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