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2,5-Dichloropyrimidine
CAS: 22536-67-0 | C4H2Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22536-67-0
Molecular Formula:
C4H2Cl2N2
Molecular Weight:
148.98 g/mol
Names and Synonyms:
2,5-Dichloropyrimidine
2-Chloro-5-chloropyrimidine
2,5-Dichloropyrimidine
Pyrimidine, 2,5-dichloro-
Identifiers:
SMILES:
Clc1cnc(Cl)nc1
InChI:
InChI=1S/C4H2Cl2N2/c5-3-1-7-4(6)8-2-3/h1-2H
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.98 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.959503424 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7833999999999999 | RDKit |
| molecular_mass | 148.98 g/mol | Legacy Database |
| cas-boiling-point | 190 °C None | Legacy Database |
| cas-canonical-smile | ClC1=NC=C(Cl)C=N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H2Cl2N2/c5-3-1-7-4(6)8-2-3/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=CEJAHXLRNZJPQH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 57.0-57.5 °C None | Legacy Database |
| cas-name | 2,5-Dichloropyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.052 | RDKit |
