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2,6-Dichloro-3-Pyridinecarboxaldehyde
CAS: 55304-73-9 | C6H3Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55304-73-9
Molecular Formula:
C6H3Cl2NO
Molecular Mass:
176.00 g/mol
Names and Synonyms:
2,6-Dichloro-3-Pyridinecarboxaldehyde
3-Pyridinecarboxaldehyde, 2,6-dichloro-
2,6-Dichloro-3-pyridinecarboxaldehyde
2,6-Dichloro-3-formylpyridine
2,6-Dichloropyridyl-3-carboxaldehyde
2,6-Dichloronicotinaldehyde
2,6-Dichloropyridine-3-carbaldehyde
Identifiers:
SMILES:
O=Cc1ccc(Cl)nc1Cl
InChI:
InChI=1S/C6H3Cl2NO/c7-5-2-1-4(3-10)6(8)9-5/h1-3H
Key Properties
Boiling Point
95 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
80-83 °C @ Solvent: Benzene
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 | 176.00 g/mol | CAS Common Chemistry |
| 176.00199999999998 g/mol | RDKit | |
| 174.959169076 g/mol | RDKit | |
| Boiling Point | 95 °C @ Press: 3 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.2009 | RDKit |
| Molar Refractivity | 39.64450000000001 | RDKit |
