(S)-3-(4-Bromophenyl)piperidine - ≥95% , CAS No.1335523-82-4

CAS: 1335523-82-4 Cat. No.: S1324426 Molecular Weight: 240.14 PubChem CID: 86325561

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(CNC1)C2=CC=C(C=C2)Br
• IUPAC Name: (3S)-3-(4-bromophenyl)piperidine
• InChIKey: SZTZMTODFHPUHI-SNVBAGLBSA-N
• INCHI: 1S/C11H14BrN/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h3-6,10,13H,1-2,7-8H2/t10-/m1/s1
• Isomeric SMILES: C1C[C@H](CNC1)C2=CC=C(C=C2)Br
• PubChem CID: 86325561
• Molecular Weight: 240.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Bromobenzenes Aralkylamines Aryl bromides Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Bromobenzene - Halobenzene - Aralkylamine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Secondary aliphatic amine - Azacycle - Secondary amine - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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: 240.140 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 239.031 Da
• Monoisotopic Mass: 239.031 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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