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Molecule
4-Chloro-6-Methylpyrimidine
CAS: 3435-25-4 · C5H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3435-25-4
- Molecular Formula
- C5H5ClN2
- Molecular Mass
- 128.56 g/mol
Identifiers
CAS Registry Number
3435-25-4
SMILES
Cc1cc(Cl)ncn1
InChI Key
MVAXKFAQKTWRAH-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2/c1-4-2-5(6)8-3-7-4/h2-3H,1H3
Names and Synonyms
- 4-Chloro-6-Methylpyrimidine Synonym
- Pyrimidine, 4-chloro-6-methyl- Synonym
- 4-Chloro-6-methylpyrimidine Synonym
- 6-Chloro-4-methylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.56 g/mol | CAS Common Chemistry |
| 128.562 g/mol | RDKit | |
| 128.559 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2/c1-4-2-5(6)8-3-7-4/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MVAXKFAQKTWRAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 4-Chloro-6-methylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.4384199999999998 | RDKit |
| 1.4384 | RDKit | |
| Molar Refractivity | 31.778999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 128.01412584 g/mol | RDKit |
| Boiling Point | 59-62 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 128.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2.
