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Molecule
4-Picolyl Chloride Hydrochloride
CAS: 1822-51-1 · C6H7Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1822-51-1
- Molecular Formula
- C6H7Cl2N
- Molecular Mass
- 164.04 g/mol
Identifiers
CAS Registry Number
1822-51-1
SMILES
Cl.ClCc1ccncc1
InChI Key
ZDHKVKPZQKYREU-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClN.ClH/c7-5-6-1-3-8-4-2-6;/h1-4H,5H2;1H
Names and Synonyms
- 4-Picolyl Chloride Hydrochloride Synonym
- Pyridine, 4-(chloromethyl)-, hydrochloride (1:1) Synonym
- Pyridine, 4-(chloromethyl)-, hydrochloride Synonym
- 4-Picolyl chloride hydrochloride Synonym
- 4-(Chloromethyl)pyridine hydrochloride Synonym
- 4-(Chloromethyl)pyridinium chloride Synonym
- 4-Pyridylmethyl chloride hydrochloride Synonym
- 4-Chloromethylpyridine hydrochloride salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.04 g/mol | CAS Common Chemistry |
| 164.035 g/mol | RDKit | |
| 164.029 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClN.ClH/c7-5-6-1-3-8-4-2-6;/h1-4H,5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDHKVKPZQKYREU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | 4-Picolyl chloride hydrochloride | 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 | 2.2421999999999995 | RDKit |
| 2.2422 | RDKit | |
| 2.35 | chempirical lib | |
| Molar Refractivity | 41.04200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 162.995554584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 164.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7Cl2N.
