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Molecule
2,4,5,6-Tetrachloropyrimidine
CAS: 1780-40-1 · C4Cl4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1780-40-1
- Molecular Formula
- C4Cl4N2
- Molecular Mass
- 217.87 g/mol
Identifiers
CAS Registry Number
1780-40-1
SMILES
Clc1nc(Cl)c(Cl)c(Cl)n1
InChI Key
GVBHCMNXRKOJRH-UHFFFAOYSA-N
InChI
InChI=1S/C4Cl4N2/c5-1-2(6)9-4(8)10-3(1)7
Names and Synonyms
- 2,4,5,6-Tetrachloropyrimidine Synonym
- Pyrimidine, 2,4,5,6-tetrachloro- Synonym
- Pyrimidine, tetrachloro- Synonym
- 2,4,5,6-Tetrachloropyrimidine Synonym
- Tetrachloropyrimidine Synonym
- Perchloropyrimidine Synonym
- NSC 35123 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.87 g/mol | CAS Common Chemistry |
| 217.858 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C(Cl)=C(Cl)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4Cl4N2/c5-1-2(6)9-4(8)10-3(1)7 | CAS Common Chemistry |
| InChI Key | InChIKey=GVBHCMNXRKOJRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-68 °C | CAS Common Chemistry |
| Name | 2,4,5,6-Tetrachloropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.0902000000000003 | RDKit |
| 3.0902 | RDKit | |
| Molar Refractivity | 42.072 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.88155872 g/mol | RDKit |
| Boiling Point | 108-109 °C @ 11 Torr | CAS Common Chemistry |
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.
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MW = 217.87 g/mol. Edit any field — others recompute live.
