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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 Weight:
127.57399999999997 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.57 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Chloromethylpyridine None | Legacy Database |
| cas-boiling-point | 73-76 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | ClCC1=NC=CC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6ClN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NJWIMFZLESWFIM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 79 °C None | Legacy Database |
| cas-name | Picolyl chloride None | Legacy Database |
| wikipedia-name | 2-Chloromethylpyridine None | Legacy Database |
| LogP | 1.8203999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.57399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.01887687199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.794000000000004 | RDKit |
