| Canonical Smiles | C1CN(CCN1)C(=O)C2=C(C=C(C=C2)Cl)Cl |
|---|---|
| IUPAC Name | (2,4-dichlorophenyl)-piperazin-1-ylmethanone |
| InChIKey | SJRJXDNAXPFNPP-UHFFFAOYSA-N |
| INCHI | 1S/C11H12Cl2N2O/c12-8-1-2-9(10(13)7-8)11(16)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2 |
| Molecular Weight | 259.130 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 | 4-halobenzoic acids and derivatives |
| Alternative Parents | 2-halobenzoic acids and derivatives Benzamides Dichlorobenzenes Benzoyl derivatives Piperazines Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Vinylogous halide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 259.130 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 258.033 Da |
| Monoisotopic Mass | 258.033 Da |
| Topological Polar Surface Area | 32.299 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 256.000 |
| 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 |
