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Molecule
2,6-Dichloro-3-Pyridinecarboxaldehyde
CAS: 55304-73-9 · C6H3Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55304-73-9
- Molecular Formula
- C6H3Cl2NO
- Molecular Mass
- 176.00 g/mol
Identifiers
CAS Registry Number
55304-73-9
SMILES
O=Cc1ccc(Cl)nc1Cl
InChI Key
HWTMRGXKSANEDO-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2NO/c7-5-2-1-4(3-10)6(8)9-5/h1-3H
Names and Synonyms
- 2,6-Dichloro-3-Pyridinecarboxaldehyde Systematic Name
- 3-Pyridinecarboxaldehyde, 2,6-dichloro- Synonym
- 2,6-Dichloro-3-pyridinecarboxaldehyde Synonym
- 2,6-Dichloro-3-formylpyridine Synonym
- 2,6-Dichloropyridyl-3-carboxaldehyde Synonym
- 2,6-Dichloronicotinaldehyde Synonym
- 2,6-Dichloropyridine-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.00 g/mol | CAS Common Chemistry |
| 176.00199999999998 g/mol | RDKit | |
| 176.002 g/mol | RDKit | |
| 175.996 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=C(Cl)N=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO/c7-5-2-1-4(3-10)6(8)9-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HWTMRGXKSANEDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-83 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2,6-Dichloro-3-pyridinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 2.2009 | RDKit |
| Molar Refractivity | 39.64450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.959169076 g/mol | RDKit |
| Boiling Point | 95 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 176.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl2NO.
