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Molecule
6-Chloronicotinamide
CAS: 6271-78-9 · C6H5ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6271-78-9
- Molecular Formula
- C6H5ClN2O
- Molecular Mass
- 156.57 g/mol
Identifiers
CAS Registry Number
6271-78-9
SMILES
N=C(O)c1ccc(Cl)nc1
InChI Key
ZIJAZUBWHAZHPL-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)
Names and Synonyms
- 6-Chloronicotinamide Synonym
- 3-Pyridinecarboxamide, 6-chloro- Synonym
- Nicotinamide, 6-chloro- Synonym
- 6-Chloro-3-pyridinecarboxamide Synonym
- 6-Chloronicotinamide Synonym
- 2-Chloro-5-carbamoylpyridine Synonym
- NSC 37821 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.57 g/mol | CAS Common Chemistry |
| 156.572 g/mol | RDKit | |
| 156.569 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=CN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZIJAZUBWHAZHPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213.5-214.2 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Chloronicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.61837 | RDKit |
| 1.6184 | RDKit | |
| Molar Refractivity | 38.7045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.00904046 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 156.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClN2O.
