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Molecule
2-Chloro-5-(Chloromethyl)Pyridine
CAS: 70258-18-3 · C6H5Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70258-18-3
- Molecular Formula
- C6H5Cl2N
- Molecular Mass
- 162.02 g/mol
Identifiers
CAS Registry Number
70258-18-3
SMILES
ClCc1ccc(Cl)nc1
InChI Key
SKCNYHLTRZIINA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Cl2N/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3H2
Names and Synonyms
- 2-Chloro-5-(Chloromethyl)Pyridine Systematic Name
- Pyridine, 2-chloro-5-(chloromethyl)- Synonym
- 2-Chloro-5-(chloromethyl)pyridine Synonym
- 3-(Chloromethyl)-6-chloropyridine Synonym
- 5-(Chloromethyl)-2-chloropyridine Synonym
- 2-Chloropyridin-5-ylmethyl chloride Synonym
- 6-Chloro-3-(chloromethyl)pyridine Synonym
- 2-Chloro-5-pyridylmethyl chloride Synonym
- (6-Chloro-3-pyridyl)methyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.02 g/mol | CAS Common Chemistry |
| 162.019 g/mol | RDKit | |
| 162.013 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.4738000000000007 | RDKit |
| 2.4738 | RDKit | |
| Molar Refractivity | 38.80400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 160.97990452 g/mol | RDKit |
| Boiling Point | 50 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
External Resources
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MW = 162.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5Cl2N.
