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Molecule
(4,6-Dichloropyrimidin-5-Yl)Acetaldehyde
CAS: 16019-33-3 · C6H4Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16019-33-3
- Molecular Formula
- C6H4Cl2N2O
- Molecular Mass
- 191.02 g/mol
Identifiers
CAS Registry Number
16019-33-3
SMILES
O=CCc1c(Cl)ncnc1Cl
InChI Key
QEBITPOSBYZLCY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2N2O/c7-5-4(1-2-11)6(8)10-3-9-5/h2-3H,1H2
Names and Synonyms
- (4,6-Dichloropyrimidin-5-Yl)Acetaldehyde Synonym
- 5-Pyrimidineacetaldehyde, 4,6-dichloro- Synonym
- 4,6-Dichloro-5-pyrimidineacetaldehyde Synonym
- 2-(4,6-Dichloro-5-pyrimidinyl)acetaldehyde Synonym
- (4,6-Dichloropyrimidin-5-yl)acetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.02 g/mol | CAS Common Chemistry |
| 191.01700000000002 g/mol | RDKit | |
| 191.017 g/mol | RDKit | |
| 191.011 g/mol | chempirical lib | |
| 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 |
| 41.79 Ų | chempirical lib | |
| LogP | 1.5248 | RDKit |
| Molar Refractivity | 41.82000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 189.970068108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 191.02 g/mol. Edit any field — others recompute live.
