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Molecule
6-Chloronicotinoyl Chloride
CAS: 58757-38-3 · C6H3Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58757-38-3
- Molecular Formula
- C6H3Cl2NO
- Molecular Mass
- 176.00 g/mol
Identifiers
CAS Registry Number
58757-38-3
SMILES
O=C(Cl)c1ccc(Cl)nc1
InChI Key
FMEBIWNKYZUWFV-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2NO/c7-5-2-1-4(3-9-5)6(8)10/h1-3H
Names and Synonyms
- 6-Chloronicotinoyl Chloride Systematic Name
- 3-Pyridinecarbonyl chloride, 6-chloro- Synonym
- 6-Chloro-3-pyridinecarbonyl chloride Synonym
- 6-Chloronicotinoyl chloride Synonym
- 6-Chloronicotinic acid chloride Synonym
- 2-Chloropyridine-5-carbonyl chloride Synonym
- 6-Chloronicotinyl chloride Synonym
- 6-Chloropyridin-3-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.00 g/mol | CAS Common Chemistry |
| 176.002 g/mol | RDKit | |
| 175.996 g/mol | chempirical lib | |
| Boiling Point | 85 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO/c7-5-2-1-4(3-9-5)6(8)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=FMEBIWNKYZUWFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-51 °C | CAS Common Chemistry |
| Name | 6-Chloronicotinoyl chloride | 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 | 2.114 | RDKit |
| Molar Refractivity | 39.43050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.959169076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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.
