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6-Chloro-4-Methoxy-3-Pyridinecarboxylic Acid
CAS: 716362-10-6 | C7H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
716362-10-6
Molecular Formula:
C7H6ClNO3
Molecular Mass:
187.58 g/mol
Names and Synonyms:
6-Chloro-4-Methoxy-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 6-chloro-4-methoxy-
6-Chloro-4-methoxy-3-pyridinecarboxylic acid
6-Chloro-4-methoxynicotinic acid
6-Chloro-4-methoxypyridine-3-carboxylic acid
2-Chloro-4-methoxy-5-pyridinecarboxylic acid
Identifiers:
SMILES:
COc1cc(Cl)ncc1C(=O)O
InChI:
InChI=1S/C7H6ClNO3/c1-12-5-2-6(8)9-3-4(5)7(10)11/h2-3H,1H3,(H,10,11)
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 |
|---|
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 | 187.58 g/mol | CAS Common Chemistry |
| 187.58200000000002 g/mol | RDKit | |
| 187.003620732 g/mol | RDKit | |
| 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 |
| LogP | 1.4418 | RDKit |
| Molar Refractivity | 42.758300000000006 | RDKit |
