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Molecule
2,4-Dichloro-6-Methylpyrimidine
CAS: 5424-21-5 · C5H4Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5424-21-5
- Molecular Formula
- C5H4Cl2N2
- Molecular Mass
- 163.01 g/mol
Identifiers
CAS Registry Number
5424-21-5
SMILES
Cc1cc(Cl)nc(Cl)n1
InChI Key
BTLKROSJMNFSQZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N2/c1-3-2-4(6)9-5(7)8-3/h2H,1H3
Names and Synonyms
- 2,4-Dichloro-6-Methylpyrimidine Systematic Name
- Pyrimidine, 2,4-dichloro-6-methyl- Synonym
- 2,4-Dichloro-6-methylpyrimidine Synonym
- 2,6-Dichloro-4-methylpyrimidine Synonym
- NSC 13199 Synonym
- 6-Methyl-2,4-dichloropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.01 g/mol | CAS Common Chemistry |
| 163.007 g/mol | RDKit | |
| 163.001 g/mol | chempirical lib | |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1N=C(Cl)C=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2/c1-3-2-4(6)9-5(7)8-3/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTLKROSJMNFSQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46.5 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-6-methylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.0918200000000002 | RDKit |
| 2.0918 | RDKit | |
| Molar Refractivity | 36.78900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 161.975153488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 163.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4Cl2N2.
