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2-Chloromethylpyridine
CAS: 4377-33-7 | C6H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4377-33-7
Molecular Formula:
C6H6ClN
Molecular Mass:
127.57 g/mol
Names and Synonyms:
2-Chloromethylpyridine
Pyridine, 2-(chloromethyl)-
2-(Chloromethyl)pyridine
2-Picolyl chloride
2-Pyridinemethyl chloride
2-Pyridylmethyl chloride
2-Pyridinylmethyl chloride
α-Picolyl chloride
Picolyl chloride
2-Picolinyl chloride
Identifiers:
SMILES:
ClCc1ccccn1
InChI:
InChI=1S/C6H6ClN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2
Key Properties
Boiling Point
73-76 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
79 °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 | 127.57 g/mol | CAS Common Chemistry |
| 127.57399999999997 g/mol | RDKit | |
| 127.01887687199999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chloromethylpyridine | CAS Common Chemistry |
| Boiling Point | 73-76 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6ClN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NJWIMFZLESWFIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | Picolyl chloride | CAS Common Chemistry |
| 2-Chloromethylpyridine | CAS Common Chemistry | |
| Heavy Atom Count | 8 | 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 | 1.8203999999999998 | RDKit |
| Molar Refractivity | 33.794000000000004 | RDKit |
