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2-Chloro-5-(Chloromethyl)Pyridine
CAS: 70258-18-3 | C6H5Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70258-18-3
Molecular Formula:
C6H5Cl2N
Molecular Mass:
162.02 g/mol
Names and Synonyms:
2-Chloro-5-(Chloromethyl)Pyridine
Pyridine, 2-chloro-5-(chloromethyl)-
2-Chloro-5-(chloromethyl)pyridine
3-(Chloromethyl)-6-chloropyridine
5-(Chloromethyl)-2-chloropyridine
2-Chloropyridin-5-ylmethyl chloride
6-Chloro-3-(chloromethyl)pyridine
2-Chloro-5-pyridylmethyl chloride
(6-Chloro-3-pyridyl)methyl chloride
Identifiers:
SMILES:
ClCc1ccc(Cl)nc1
InChI:
InChI=1S/C6H5Cl2N/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3H2
Key Properties
Boiling Point
50 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
96-98 °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 | 162.02 g/mol | CAS Common Chemistry |
| 162.019 g/mol | RDKit | |
| 160.97990452 g/mol | RDKit | |
| Boiling Point | 50 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=C(C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Cl2N/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SKCNYHLTRZIINA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-98 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-(chloromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.4738000000000007 | RDKit |
| Molar Refractivity | 38.80400000000001 | RDKit |
