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4-Chloro-6-Methylpyrimidine
CAS: 3435-25-4 | C5H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3435-25-4
Molecular Formula:
C5H5ClN2
Molecular Weight:
128.562 g/mol
Names and Synonyms:
4-Chloro-6-Methylpyrimidine
Pyrimidine, 4-chloro-6-methyl-
4-Chloro-6-methylpyrimidine
6-Chloro-4-methylpyrimidine
Identifiers:
SMILES:
Cc1cc(Cl)ncn1
InChI:
InChI=1S/C5H5ClN2/c1-4-2-5(6)8-3-7-4/h2-3H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.56 g/mol | Legacy Database |
| cas-boiling-point | 59-62 °C @ Press: 22 Torr None | Legacy Database |
| cas-canonical-smile | ClC1=NC=NC(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H5ClN2/c1-4-2-5(6)8-3-7-4/h2-3H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MVAXKFAQKTWRAH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 37 °C None | Legacy Database |
| cas-name | 4-Chloro-6-methylpyrimidine None | Legacy Database |
| LogP | 1.4384199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.562 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.01412584 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.778999999999993 | RDKit |
