2-[4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl]ethanol - ≥98% , CAS No.109806-71-5

CAS: 109806-71-5 Cat. No.: P708681 EC Number: 600-928-1 PubChem CID: 3419898

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
• IUPAC Name: 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanol
• InChIKey: ZJQSBXXYLQGZBR-UHFFFAOYSA-N
• INCHI: 1S/C19H23ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2
• Isomeric SMILES: C1CN(CCN1CCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
• Alternate CAS: 109806-71-5
• PubChem CID: 3419898

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: N-alkylpiperazines Chlorobenzenes Aralkylamines Aryl chlorides Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organoheterocyclic compound - Azacycle - Alkanolamine - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Alcohol - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 330.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 330.15 Da
• Monoisotopic Mass: 330.15 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 332.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1