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4-Pyridinecarboxylic Acid, 2,6-Dichloro-, Methyl Ester
CAS: 42521-09-5 | C7H5Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42521-09-5
Molecular Formula:
C7H5Cl2NO2
Molecular Mass:
206.03 g/mol
Names and Synonyms:
4-Pyridinecarboxylic Acid, 2,6-Dichloro-, Methyl Ester
4-Pyridinecarboxylic acid, 2,6-dichloro-, methyl ester
Isonicotinic acid, 2,6-dichloro-, methyl ester
Methyl 2,6-dichloroisonicotinate
CGA 41397
Methyl 2,6-dichloro-4-pyridinecarboxylate
2,6-Dichloroisonicotinic acid methyl ester
2,6-Dichloropyridine-4-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc(Cl)nc(Cl)c1
InChI:
InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3
Key Properties
Melting Point
83 °C
CAS Common Chemistry
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 | 206.03 g/mol | CAS Common Chemistry |
| 206.02800000000002 g/mol | RDKit | |
| 204.96973376 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=C(Cl)N=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-5(8)10-6(9)3-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSKGHSUHOYEBTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | 4-Pyridinecarboxylic acid, 2,6-dichloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 2.175 | RDKit |
| Molar Refractivity | 45.59650000000001 | RDKit |
