| Canonical Smiles | C1=C(C=C(C=C1C=O)Cl)C=O |
|---|---|
| IUPAC Name | 5-chlorobenzene-1,3-dicarbaldehyde |
| InChIKey | DEJPUVFMAXMJHR-UHFFFAOYSA-N |
| INCHI | 1S/C8H5ClO2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5H |
| Isomeric SMILES | C1=C(C=C(C=C1C=O)Cl)C=O |
| PubChem CID | 21288821 |
| Molecular Weight | 168.58 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoyl derivatives |
| Alternative Parents | Benzaldehydes Chlorobenzenes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoyl - Benzaldehyde - Aryl-aldehyde - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
| External Descriptors | Not available |
| Molecular Weight | 168.570 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 167.998 Da |
| Monoisotopic Mass | 167.998 Da |
| Topological Polar Surface Area | 34.100 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 142.000 |
| 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 |
