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Molecule
3-Pyridinecarbonyl Chloride, Hydrochloride (1:1)
CAS: 20260-53-1 · C6H5Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20260-53-1
- Molecular Formula
- C6H5Cl2NO
- Molecular Mass
- 178.02 g/mol
Identifiers
CAS Registry Number
20260-53-1
SMILES
Cl.O=C(Cl)c1cccnc1
InChI Key
MSYBLBLAMDYKKZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO.ClH/c7-6(9)5-2-1-3-8-4-5;/h1-4H;1H
Names and Synonyms
- 3-Pyridinecarbonyl Chloride, Hydrochloride (1:1) Synonym
- 3-Pyridinecarbonyl chloride, hydrochloride (1:1) Synonym
- Nicotinoyl chloride, hydrochloride Synonym
- 3-Pyridinecarbonyl chloride, hydrochloride Synonym
- Nicotinic acid chloride hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.02 g/mol | CAS Common Chemistry |
| 178.01800000000003 g/mol | RDKit | |
| 178.018 g/mol | RDKit | |
| 178.012 g/mol | chempirical lib | |
| 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 |
| 29.43 Ų | chempirical lib | |
| LogP | 1.8823999999999996 | RDKit |
| 1.8824 | RDKit | |
| 1.76 | chempirical lib | |
| Molar Refractivity | 41.668500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.97481914 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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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.
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MW = 178.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Cl2NO.
