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Basic Description
| Synonyms | 3-acetyl-6,8-dichloro-2H-chromen-2-one | 2199-91-9 | 3-acetyl-6,8-dichlorochromen-2-one | C11H6Cl2O3 | 3-acetyl-6,8-dichloro-2H-1-benzopyran-2-one | NSC201537 | Maybridge1_000520 | 3-acetyl-6,8-dichlorocoumarin | SCHEMBL17037290 | HMS542P14 | DTXSID00308033 | CCG-44078 | MFCD000 |
|---|---|
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | 1-benzopyrans Aryl alkyl ketones Pyranones and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Lactones Oxacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Benzopyran - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
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Names and Identifiers
| IUPAC Name | 3-acetyl-6,8-dichlorochromen-2-one |
|---|---|
| INCHI | InChI=1S/C11H6Cl2O3/c1-5(14)8-3-6-2-7(12)4-9(13)10(6)16-11(8)15/h2-4H,1H3 |
| InChIKey | HCEPIRHGFPRDGG-UHFFFAOYSA-N |
| Smiles | CC(=O)C1=CC2=CC(=CC(=C2OC1=O)Cl)Cl |
| Isomeric SMILES | CC(=O)C1=CC2=CC(=CC(=C2OC1=O)Cl)Cl |
| Molecular Weight | 257.075 |
| Reaxy-Rn | 203144 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=203144&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 257.070 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 255.969 Da |
| Monoisotopic Mass | 255.969 Da |
| Topological Polar Surface Area | 43.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 364.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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