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3-Chloro-4-Methylpyridine
CAS: 72093-04-0 | C6H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72093-04-0
Molecular Formula:
C6H6ClN
Molecular Weight:
127.574 g/mol
Names and Synonyms:
3-Chloro-4-Methylpyridine
Pyridine, 3-chloro-4-methyl-
4-Picoline, 3-chloro-
3-Chloro-4-methylpyridine
3-Chloro-4-picoline
Identifiers:
SMILES:
Cc1ccncc1Cl
InChI:
InChI=1S/C6H6ClN/c1-5-2-3-8-4-6(5)7/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 | 127.574 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 |
| cas-boiling-point | 178 °C None | Legacy Database |
| cas-canonical-smile | ClC=1C=NC=CC1C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6ClN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VLNXNJMHLZFECV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Chloro-4-methylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.984 | RDKit |
