Back to Search
(4,6-Dichloropyrimidin-5-Yl)Acetaldehyde
CAS: 16019-33-3 | C6H4Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16019-33-3
Molecular Formula:
C6H4Cl2N2O
Molecular Mass:
191.02 g/mol
Names and Synonyms:
(4,6-Dichloropyrimidin-5-Yl)Acetaldehyde
5-Pyrimidineacetaldehyde, 4,6-dichloro-
4,6-Dichloro-5-pyrimidineacetaldehyde
2-(4,6-Dichloro-5-pyrimidinyl)acetaldehyde
(4,6-Dichloropyrimidin-5-yl)acetaldehyde
Identifiers:
SMILES:
O=CCc1c(Cl)ncnc1Cl
InChI:
InChI=1S/C6H4Cl2N2O/c7-5-4(1-2-11)6(8)10-3-9-5/h2-3H,1H2
Key Properties
Melting Point
89-91 °C @ Solvent: Dichloromethane, Heptane
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 | 191.02 g/mol | CAS Common Chemistry |
| 191.01700000000002 g/mol | RDKit | |
| 189.970068108 g/mol | RDKit | |
| Canonical SMILES | O=CCC=1C(Cl)=NC=NC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2N2O/c7-5-4(1-2-11)6(8)10-3-9-5/h2-3H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QEBITPOSBYZLCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-91 °C @ Solvent: Dichloromethane, Heptane | CAS Common Chemistry |
| Name | (4,6-Dichloropyrimidin-5-yl)acetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 1.5248 | RDKit |
| Molar Refractivity | 41.82000000000001 | RDKit |
