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Molecule
2-Chloromethylpyridine
CAS: 4377-33-7 · C6H6ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4377-33-7
- Molecular Formula
- C6H6ClN
- Molecular Mass
- 127.57 g/mol
Identifiers
CAS Registry Number
4377-33-7
SMILES
ClCc1ccccn1
InChI Key
NJWIMFZLESWFIM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6ClN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2
Names and Synonyms
- 2-Chloromethylpyridine Synonym
- Pyridine, 2-(chloromethyl)- Synonym
- 2-(Chloromethyl)pyridine Synonym
- 2-Picolyl chloride Synonym
- 2-Pyridinemethyl chloride Synonym
- 2-Pyridylmethyl chloride Synonym
- 2-Pyridinylmethyl chloride Synonym
- α-Picolyl chloride Synonym
- Picolyl chloride Synonym
- 2-Picolinyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.57 g/mol | CAS Common Chemistry |
| 127.57399999999997 g/mol | RDKit | |
| 127.574 g/mol | RDKit | |
| 127.571 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chloromethylpyridine | 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 1.8203999999999998 | RDKit |
| 1.8204 | RDKit | |
| Molar Refractivity | 33.794000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 127.01887687199999 g/mol | RDKit |
| Boiling Point | 73-76 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 127.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6ClN.
