| Canonical Smiles | C1=CC(=C(C=C1Cl)C2=CC(=CC(=C2)Cl)C(=O)O)Cl |
|---|---|
| IUPAC Name | 3-chloro-5-(2,5-dichlorophenyl)benzoic acid |
| InChIKey | ASEFQNSGEQMJPV-UHFFFAOYSA-N |
| INCHI | 1S/C13H7Cl3O2/c14-9-1-2-12(16)11(6-9)7-3-8(13(17)18)5-10(15)4-7/h1-6H,(H,17,18) |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)C2=CC(=CC(=C2)Cl)C(=O)O)Cl |
| PubChem CID | 53227706 |
| Molecular Weight | 301.55 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Chlorinated biphenyls |
| Direct Parent | Polychlorinated biphenyls |
| Alternative Parents | Halobenzoic acids 3-halobenzoic acids Benzoic acids Dichlorobenzenes Benzoyl derivatives Aryl chlorides Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Polychlorinated biphenyl - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1,4-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. |
| External Descriptors | Not available |
| Molecular Weight | 301.500 g/mol |
|---|---|
| XLogP3 | 5.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 299.951 Da |
| Monoisotopic Mass | 299.951 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 311.000 |
| 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 |
