| Canonical Smiles | CCOC1=C(C=C(C=C1)Cl)C(=O)Cl |
|---|---|
| IUPAC Name | 5-chloro-2-ethoxybenzoyl chloride |
| InChIKey | BXINAIGLJUMHPW-UHFFFAOYSA-N |
| INCHI | 1S/C9H8Cl2O2/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3 |
| Isomeric SMILES | CCOC1=C(C=C(C=C1)Cl)C(=O)Cl |
| PubChem CID | 12863234 |
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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 3-halobenzoic acids and derivatives |
| Alternative Parents | Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Alkyl aryl ethers Aryl chlorides Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Acyl chloride - Ether - Acyl halide - Organochloride - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 219.060 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 217.99 Da |
| Monoisotopic Mass | 217.99 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 184.000 |
| 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 |
