3-[(2-Chlorobenzyl)oxy]piperidine hydrochloride - ≥95% , CAS No.1220017-44-6

CAS: 1220017-44-6 Cat. No.: C937736 Molecular Weight: 262.17 PubChem CID: 53409391

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(CNC1)OCC2=CC=CC=C2Cl.Cl
• IUPAC Name: 3-[(2-chlorophenyl)methoxy]piperidine;hydrochloride
• InChIKey: BYGDTWISTUESCI-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClNO.ClH/c13-12-6-2-1-4-10(12)9-15-11-5-3-7-14-8-11;/h1-2,4,6,11,14H,3,5,7-9H2;1H
• Isomeric SMILES: C1CC(CNC1)OCC2=CC=CC=C2Cl.Cl
• PubChem CID: 53409391
• Molecular Weight: 262.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Chlorobenzenes Piperidines Aryl chlorides Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Dialkyl ether - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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: 262.170 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 261.069 Da
• Monoisotopic Mass: 261.069 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 188.000
• 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: 2

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