Back to Search
Molecule
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
Identifiers
CAS Registry Number
139911-30-1
SMILES
CCOC(=O)c1cc(F)cnc1Cl
InChI Key
ZCQJBYHGMYTQAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClFNO2/c1-2-13-8(12)6-3-5(10)4-11-7(6)9/h3-4H,2H2,1H3
Names and Synonyms
- Ethyl 2-Chloro-5-Fluoro-3-Pyridinecarboxylate Common Name
- 3-Pyridinecarboxylic acid, 2-chloro-5-fluoro-, ethyl ester Synonym
- Ethyl 2-chloro-5-fluoro-3-pyridinecarboxylate Synonym
- 2-Chloro-5-fluoronicotinic acid ethyl ester Synonym
- Ethyl 2-chloro-5-fluoronicotinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.60 g/mol | CAS Common Chemistry |
| 203.6 g/mol | RDKit | |
| 203.597 g/mol | chempirical lib | |
| 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 2.0507999999999997 | RDKit |
| 2.0508 | RDKit | |
| Molar Refractivity | 45.16150000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 203.014934364 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
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.
External Resources
Convert
Quick conversion
MW = 203.60 g/mol. Edit any field — others recompute live.
