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4-Chloro-N-Methylpicolinamide
CAS: 220000-87-3 | C7H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220000-87-3
Molecular Formula:
C7H7ClN2O
Molecular Mass:
170.60 g/mol
Names and Synonyms:
4-Chloro-N-Methylpicolinamide
2-Pyridinecarboxamide, 4-chloro-N-methyl-
4-Chloro-N-methyl-2-pyridinecarboxamide
2-(N-Methylcarbamoyl)-4-chloropyridine
N-Methyl-4-chloro-2-pyridinecarboxamide
N-Methyl-4-chloropicolinamide
4-Chloropyridine-2-carboxylic acid methylamide
4-Chloro-N-methylpicolinamide
Identifiers:
SMILES:
CNC(=O)c1cc(Cl)ccn1
InChI:
InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
Key Properties
Melting Point
41-42 °C @ Solvent: Ethyl acetate
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 |
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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 | 170.60 g/mol | CAS Common Chemistry |
| 170.599 g/mol | RDKit | |
| 170.024690524 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C1=NC=CC(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BGVBBMZMEKXUTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 4-Chloro-N-methylpicolinamide | 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 | 41.99 Ų | RDKit |
| LogP | 1.0946 | RDKit |
| Molar Refractivity | 42.637200000000014 | RDKit |
