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4-Chloro-2,6-Dimethylpyrimidine
CAS: 4472-45-1 | C6H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4472-45-1
Molecular Formula:
C6H7ClN2
Molecular Weight:
142.589 g/mol
Names and Synonyms:
4-Chloro-2,6-Dimethylpyrimidine
2,6-Dimethyl-4-chloropyrimidine
6-Chloro-2,4-dimethylpyrimidine
4-Chloro-2,6-dimethylpyrimidine
Pyrimidine, 4-chloro-2,6-dimethyl-
Identifiers:
SMILES:
Cc1cc(Cl)nc(C)n1
InChI:
InChI=1S/C6H7ClN2/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3
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 | 142.589 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.029775904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.74684 | RDKit |
| molecular_mass | 142.59 g/mol | Legacy Database |
| cas-boiling-point | 180 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClC=1N=C(N=C(C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7ClN2/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GSXFOGXQLRLSKK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 39-40 °C None | Legacy Database |
| cas-name | 4-Chloro-2,6-dimethylpyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.516000000000005 | RDKit |
