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2-Chloro-6-Methylpyridine
CAS: 18368-63-3 | C6H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18368-63-3
Molecular Formula:
C6H6ClN
Molecular Weight:
127.57400000000001 g/mol
Names and Synonyms:
2-Chloro-6-Methylpyridine
6-Chloro-2-methylpyridine
6-Methyl-2-chloropyridine
6-Chloro-2-picoline
2-Chloro-6-picoline
2-Chloro-6-methylpyridine
2-Picoline, 6-chloro-
Pyridine, 2-chloro-6-methyl-
Identifiers:
SMILES:
Cc1cccc(Cl)n1
InChI:
InChI=1S/C6H6ClN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.57400000000001 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 | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.04342 | RDKit |
| molecular_mass | 127.57 g/mol | Legacy Database |
| density | 1.15 g/cm³ | Legacy Database |
| cas-boiling-point | 183.5 °C None | Legacy Database |
| cas-canonical-smile | ClC=1N=C(C=CC1)C None | Legacy Database |
| cas-density | 1.1506 g/cm3 @ Temp: 420 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6ClN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GXZDYRYYNXYPMQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Chloro-6-methylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.983999999999995 | RDKit |
