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Molecule
4,6-Dichloro-2-Methylpyrimidine
CAS: 1780-26-3 · C5H4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1780-26-3
- Molecular Formula
- C5H4Cl2N2
- Molecular Mass
- 163.01 g/mol
Identifiers
CAS Registry Number
1780-26-3
SMILES
Cc1nc(Cl)cc(Cl)n1
InChI Key
FIMUTBLUWQGTIJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Cl2N2/c1-3-8-4(6)2-5(7)9-3/h2H,1H3
Names and Synonyms
- 4,6-Dichloro-2-Methylpyrimidine Synonym
- Pyrimidine, 4,6-dichloro-2-methyl- Synonym
- 4,6-Dichloro-2-methylpyrimidine Synonym
- 2-Methyl-4,6-dichloropyrimidine Synonym
- NSC 35923 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 | |
| Canonical SMILES | ClC=1N=C(N=C(Cl)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Cl2N2/c1-3-8-4(6)2-5(7)9-3/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIMUTBLUWQGTIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-163 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-2-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
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6
5
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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.
