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2-Chloronicotinoyl Chloride
CAS: 49609-84-9 | C6H3Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49609-84-9
Molecular Formula:
C6H3Cl2NO
Molecular Mass:
176.00 g/mol
Names and Synonyms:
2-Chloronicotinoyl Chloride
3-Pyridinecarbonyl chloride, 2-chloro-
2-Chloro-3-pyridinecarbonyl chloride
2-Chloronicotinoyl chloride
2-Chloronicotinic chloride
2-Chloronicotinyl chloride
2-Chloropyridine-3-carboxylic acid chloride
2-Chloronictinoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cccnc1Cl
InChI:
InChI=1S/C6H3Cl2NO/c7-5-4(6(8)10)2-1-3-9-5/h1-3H
Key Properties
Boiling Point
98-100 °C
CAS Common Chemistry
Melting Point
56 °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 | 176.00 g/mol | CAS Common Chemistry |
| 176.00199999999998 g/mol | RDKit | |
| 174.959169076 g/mol | RDKit | |
| 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 |
| LogP | 2.114 | RDKit |
| Molar Refractivity | 39.43050000000001 | RDKit |
