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Picolyl Chloride Hydrochloride
CAS: 6959-47-3 | C6H7Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6959-47-3
Molecular Formula:
C6H7Cl2N
Molecular Mass:
164.04 g/mol
Names and Synonyms:
Picolyl Chloride Hydrochloride
Pyridine, 2-(chloromethyl)-, hydrochloride (1:1)
Pyridine, 2-(chloromethyl)-, hydrochloride
2-Picolyl chloride hydrochloride
2-(Chloromethyl)pyridine hydrochloride
Picolyl chloride hydrochloride
2-Pyridylmethyl chloride hydrochloride
2-Chloromethylpyridine hydrochloride salt
2-Chloromethylpyridine chlorohydrate
(Pyridin-2-yl)methyl chloride hydrochloride
2-Chloromethylpridine hydrochloride
Identifiers:
SMILES:
Cl.ClCc1ccccn1
InChI:
InChI=1S/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H
Key Properties
Melting Point
166-173 °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 | 164.04 g/mol | CAS Common Chemistry |
| 164.03500000000003 g/mol | RDKit | |
| 162.995554584 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCC1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JPMRGPPMXHGKRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-173 °C | CAS Common Chemistry |
| Name | 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 |
| LogP | 2.2421999999999995 | RDKit |
| Molar Refractivity | 41.04200000000002 | RDKit |
