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6,8-Dichloro-4-Oxo-4H-1-Benzopyran-3-Carboxaldehyde
CAS: 64481-10-3 | C10H4Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64481-10-3
Molecular Formula:
C10H4Cl2O3
Molecular Mass:
243.04 g/mol
Names and Synonyms:
6,8-Dichloro-4-Oxo-4H-1-Benzopyran-3-Carboxaldehyde
4H-1-Benzopyran-3-carboxaldehyde, 6,8-dichloro-4-oxo-
6,8-Dichloro-3-formylchromone
6,8-Dichloro-4-oxo-4H-1-benzopyran-3-carboxaldehyde
Identifiers:
SMILES:
O=Cc1coc2c(Cl)cc(Cl)cc2c1=O
InChI:
InChI=1S/C10H4Cl2O3/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-4H
Key Properties
Melting Point
170-171 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.04 g/mol | CAS Common Chemistry |
| 243.045 g/mol | RDKit | |
| 241.953749348 g/mol | RDKit | |
| Canonical SMILES | O=CC1=COC=2C(Cl)=CC(Cl)=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H4Cl2O3/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=IHCCHRKNCOFDAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 6,8-Dichloro-4-oxo-4H-1-benzopyran-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 2.9123 | RDKit |
| Molar Refractivity | 57.89150000000001 | RDKit |
