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Ethyl 2-Chloro-5-Fluoro-3-Pyridinecarboxylate
CAS: 139911-30-1 | C8H7ClFNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139911-30-1
Molecular Formula:
C8H7ClFNO2
Molecular Mass:
203.60 g/mol
Names and Synonyms:
Ethyl 2-Chloro-5-Fluoro-3-Pyridinecarboxylate
3-Pyridinecarboxylic acid, 2-chloro-5-fluoro-, ethyl ester
Ethyl 2-chloro-5-fluoro-3-pyridinecarboxylate
2-Chloro-5-fluoronicotinic acid ethyl ester
Ethyl 2-chloro-5-fluoronicotinate
Identifiers:
SMILES:
CCOC(=O)c1cc(F)cnc1Cl
InChI:
InChI=1S/C8H7ClFNO2/c1-2-13-8(12)6-3-5(10)4-11-7(6)9/h3-4H,2H2,1H3
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 |
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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 | 203.60 g/mol | CAS Common Chemistry |
| 203.6 g/mol | RDKit | |
| 203.014934364 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(F)=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClFNO2/c1-2-13-8(12)6-3-5(10)4-11-7(6)9/h3-4H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCQJBYHGMYTQAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-chloro-5-fluoro-3-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.0507999999999997 | RDKit |
| Molar Refractivity | 45.16150000000002 | RDKit |
