1-(3，4-DICHLOROPHENYL)PIPERAZINE HCL - ≥98% , CAS No.76835-17-1

CAS: 76835-17-1 Cat. No.: P728478 Molecular Weight: 267.58 EC Number: 676-866-4 PubChem CID: 15574733

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=CC(=C(C=C2)Cl)Cl.Cl
• IUPAC Name: 1-(3,4-dichlorophenyl)piperazine;hydrochloride
• InChIKey: ITTMUMIEDXNQEQ-UHFFFAOYSA-N
• INCHI: 1S/C10H12Cl2N2.ClH/c11-9-2-1-8(7-10(9)12)14-5-3-13-4-6-14;/h1-2,7,13H,3-6H2;1H
• Isomeric SMILES: C1CN(CCN1)C2=CC(=C(C=C2)Cl)Cl.Cl
• PubChem CID: 15574733
• Molecular Weight: 267.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines Aryl chlorides Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - 1,2-dichlorobenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Azacycle - Secondary aliphatic amine - Secondary amine - Organohalogen compound - Organic salt - Organic chloride salt - Amine - Hydrocarbon derivative - Organopnictogen compound - Organochloride - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 267.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 266.014 Da
• Monoisotopic Mass: 266.014 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 183.000
• 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: 2

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