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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
Names and Synonyms:
4,6-Dichloro-2-Methylpyrimidine
Pyrimidine, 4,6-dichloro-2-methyl-
4,6-Dichloro-2-methylpyrimidine
2-Methyl-4,6-dichloropyrimidine
NSC 35923
Identifiers:
SMILES:
Cc1nc(Cl)cc(Cl)n1
InChI:
InChI=1S/C5H4Cl2N2/c1-3-8-4(6)2-5(7)9-3/h2H,1H3
Key Properties
Melting Point
162-163 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.01 g/mol | CAS Common Chemistry |
| 163.007 g/mol | RDKit | |
| 161.975153488 g/mol | RDKit | |
| 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 |
| LogP | 2.0918200000000002 | RDKit |
| Molar Refractivity | 36.78900000000001 | RDKit |
