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Molecule
2-Chloro-5-Fluoronicotinic Acid
CAS: 38186-88-8 · C6H3ClFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38186-88-8
- Molecular Formula
- C6H3ClFNO2
- Molecular Mass
- 175.55 g/mol
Identifiers
CAS Registry Number
38186-88-8
SMILES
O=C(O)c1cc(F)cnc1Cl
InChI Key
WMADTZFXZAITIR-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClFNO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2H,(H,10,11)
Names and Synonyms
- 2-Chloro-5-Fluoronicotinic Acid Synonym
- 3-Pyridinecarboxylic acid, 2-chloro-5-fluoro- Synonym
- 2-Chloro-5-fluoro-3-pyridinecarboxylic acid Synonym
- 2-Chloro-5-fluoronicotinic acid Synonym
- 2-Chloro-5-fluoropyridine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.55 g/mol | CAS Common Chemistry |
| 175.546 g/mol | RDKit | |
| 175.543 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(F)=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClFNO2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WMADTZFXZAITIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132.9-134.0 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-fluoronicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 1.5723 | RDKit |
| Molar Refractivity | 36.164300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.983634236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 175.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClFNO2.
