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Molecule
6-Chloro-4-Methoxy-3-Pyridinecarboxylic Acid
CAS: 716362-10-6 · C7H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 716362-10-6
- Molecular Formula
- C7H6ClNO3
- Molecular Mass
- 187.58 g/mol
Identifiers
CAS Registry Number
716362-10-6
SMILES
COc1cc(Cl)ncc1C(=O)O
InChI Key
DFXUFJAAXAJWSA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO3/c1-12-5-2-6(8)9-3-4(5)7(10)11/h2-3H,1H3,(H,10,11)
Names and Synonyms
- 6-Chloro-4-Methoxy-3-Pyridinecarboxylic Acid Synonym
- 3-Pyridinecarboxylic acid, 6-chloro-4-methoxy- Synonym
- 6-Chloro-4-methoxy-3-pyridinecarboxylic acid Synonym
- 6-Chloro-4-methoxynicotinic acid Synonym
- 6-Chloro-4-methoxypyridine-3-carboxylic acid Synonym
- 2-Chloro-4-methoxy-5-pyridinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.58 g/mol | CAS Common Chemistry |
| 187.58200000000002 g/mol | RDKit | |
| 187.582 g/mol | RDKit | |
| 187.579 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN=C(Cl)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c1-12-5-2-6(8)9-3-4(5)7(10)11/h2-3H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DFXUFJAAXAJWSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloro-4-methoxy-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 1.4418 | RDKit |
| Molar Refractivity | 42.758300000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.003620732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 187.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO3.
