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2,6-Dichloro-4-Methyl-3-Pyridinecarboxamide
CAS: 38841-54-2 | C7H6Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38841-54-2
Molecular Formula:
C7H6Cl2N2O
Molecular Mass:
205.04 g/mol
Names and Synonyms:
2,6-Dichloro-4-Methyl-3-Pyridinecarboxamide
3-Pyridinecarboxamide, 2,6-dichloro-4-methyl-
2,6-Dichloro-4-methyl-3-pyridinecarboxamide
2,6-Dichloro-4-methylnicotinamide
NSC 341976
Identifiers:
SMILES:
Cc1cc(Cl)nc(Cl)c1C(=N)O
InChI:
InChI=1S/C7H6Cl2N2O/c1-3-2-4(8)11-6(9)5(3)7(10)12/h2H,1H3,(H2,10,12)
Key Properties
Melting Point
170-171 °C @ Solvent: Ethanol
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 | 205.04 g/mol | CAS Common Chemistry |
| 205.044 g/mol | RDKit | |
| 203.985718172 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C(Cl)=NC(Cl)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2N2O/c1-3-2-4(8)11-6(9)5(3)7(10)12/h2H,1H3,(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FUHRWOFCZTZGQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-methyl-3-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 2.58019 | RDKit |
| Molar Refractivity | 48.4515 | RDKit |
