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3-Pyridinecarbonyl Chloride, Hydrochloride (1:1)
CAS: 20260-53-1 | C6H5Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20260-53-1
Molecular Formula:
C6H5Cl2NO
Molecular Mass:
178.02 g/mol
Names and Synonyms:
3-Pyridinecarbonyl Chloride, Hydrochloride (1:1)
3-Pyridinecarbonyl chloride, hydrochloride (1:1)
Nicotinoyl chloride, hydrochloride
3-Pyridinecarbonyl chloride, hydrochloride
Nicotinic acid chloride hydrochloride
Identifiers:
SMILES:
Cl.O=C(Cl)c1cccnc1
InChI:
InChI=1S/C6H4ClNO.ClH/c7-6(9)5-2-1-3-8-4-5;/h1-4H;1H
Key Properties
Melting Point
164-165 °C
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 | 178.02 g/mol | CAS Common Chemistry |
| 178.01800000000003 g/mol | RDKit | |
| 176.97481914 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(Cl)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO.ClH/c7-6(9)5-2-1-3-8-4-5;/h1-4H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MSYBLBLAMDYKKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | 3-Pyridinecarbonyl chloride, hydrochloride (1:1) | 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 | 1.8823999999999996 | RDKit |
| Molar Refractivity | 41.668500000000016 | RDKit |
