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Molecule
4,6-Dichloropyrimidine
CAS: 1193-21-1 · C4H2Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1193-21-1
- Molecular Formula
- C4H2Cl2N2
- Molecular Mass
- 148.98 g/mol
Identifiers
CAS Registry Number
1193-21-1
SMILES
Clc1cc(Cl)ncn1
InChI Key
XJPZKYIHCLDXST-UHFFFAOYSA-N
InChI
InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H
Names and Synonyms
- 4,6-Dichloropyrimidine Systematic Name
- Pyrimidine, 4,6-dichloro- Synonym
- 4,6-Dichloropyrimidine Synonym
- NSC 37530 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.98 g/mol | CAS Common Chemistry |
| 148.98000000000002 g/mol | RDKit | |
| 148.974 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XJPZKYIHCLDXST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5 °C | CAS Common Chemistry |
| Name | 4,6-Dichloropyrimidine | 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 | 1.7833999999999997 | RDKit |
| 1.7834 | RDKit | |
| Molar Refractivity | 32.05199999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.959503424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 148.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H2Cl2N2.
