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Molecule
4,5,6-Trichloropyrimidine
CAS: 1780-27-4 · C4HCl3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1780-27-4
- Molecular Formula
- C4HCl3N2
- Molecular Mass
- 183.43 g/mol
Identifiers
CAS Registry Number
1780-27-4
SMILES
Clc1ncnc(Cl)c1Cl
InChI Key
AUWPHGWEYHEAIG-UHFFFAOYSA-N
InChI
InChI=1S/C4HCl3N2/c5-2-3(6)8-1-9-4(2)7/h1H
Names and Synonyms
- 4,5,6-Trichloropyrimidine Synonym
- Pyrimidine, 4,5,6-trichloro- Synonym
- 4,5,6-Trichloropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.43 g/mol | CAS Common Chemistry |
| 183.425 g/mol | RDKit | |
| 183.416 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4HCl3N2/c5-2-3(6)8-1-9-4(2)7/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=AUWPHGWEYHEAIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4,5,6-Trichloropyrimidine | 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 | 2.4368 | RDKit |
| Molar Refractivity | 37.062000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.920531072 g/mol | RDKit |
| Boiling Point | 87 °C @ 12 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.
External Resources
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MW = 183.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4HCl3N2.
