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Molecule
5,6-Dichloronicotinic Acid
CAS: 41667-95-2 · C6H3Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41667-95-2
- Molecular Formula
- C6H3Cl2NO2
- Molecular Mass
- 192.00 g/mol
Identifiers
CAS Registry Number
41667-95-2
SMILES
O=C(O)c1cnc(Cl)c(Cl)c1
InChI Key
RNRLTTNKVLFZJS-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
Names and Synonyms
- 5,6-Dichloronicotinic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 5,6-dichloro- Synonym
- Nicotinic acid, 5,6-dichloro- Synonym
- 5,6-Dichloro-3-pyridinecarboxylic acid Synonym
- 5,6-Dichloronicotinic acid Synonym
- 5,6-Dichloropyridine-3-carboxylic acid Synonym
- NSC 63885 Synonym
- 2,3-Dichloropyridine-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.00 g/mol | CAS Common Chemistry |
| 192.001 g/mol | RDKit | |
| 191.995 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RNRLTTNKVLFZJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C (decomp) | CAS Common Chemistry |
| Name | 5,6-Dichloronicotinic 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 | 2.0866 | RDKit |
| Molar Refractivity | 41.216300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.954083696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 192.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2NO2.
