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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
Names and Synonyms:
4,5,6-Trichloropyrimidine
Pyrimidine, 4,5,6-trichloro-
4,5,6-Trichloropyrimidine
Identifiers:
SMILES:
Clc1ncnc(Cl)c1Cl
InChI:
InChI=1S/C4HCl3N2/c5-2-3(6)8-1-9-4(2)7/h1H
Key Properties
Boiling Point
87 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
51-52 °C @ Solvent: Ligroine
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 | 183.43 g/mol | CAS Common Chemistry |
| 183.425 g/mol | RDKit | |
| 181.920531072 g/mol | RDKit | |
| Boiling Point | 87 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.4368 | RDKit |
| Molar Refractivity | 37.062000000000005 | RDKit |
