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Molecule
2-Chloronicotinoyl Chloride
CAS: 49609-84-9 · C6H3Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49609-84-9
- Molecular Formula
- C6H3Cl2NO
- Molecular Mass
- 176.00 g/mol
Identifiers
CAS Registry Number
49609-84-9
SMILES
O=C(Cl)c1cccnc1Cl
InChI Key
RXTRRIFWCJEMEL-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl2NO/c7-5-4(6(8)10)2-1-3-9-5/h1-3H
Names and Synonyms
- 2-Chloronicotinoyl Chloride Systematic Name
- 3-Pyridinecarbonyl chloride, 2-chloro- Synonym
- 2-Chloro-3-pyridinecarbonyl chloride Synonym
- 2-Chloronicotinoyl chloride Synonym
- 2-Chloronicotinic chloride Synonym
- 2-Chloronicotinyl chloride Synonym
- 2-Chloropyridine-3-carboxylic acid chloride Synonym
- 2-Chloronictinoyl chloride 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 | |
| Boiling Point | 98-100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl2NO/c7-5-4(6(8)10)2-1-3-9-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RXTRRIFWCJEMEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 2-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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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
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.
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.
