2-(4-Bromo-phenyl)-pyrrolidine - ≥96% , CAS No.383127-22-8

CAS: 383127-22-8 Cat. No.: B184178 Molecular Weight: 226.1 EC Number: 676-373-4

GRADE & PURITY ≥96%

Synonyms

SB46564 | DTXSID80401531 | AKOS016343549 | J-505921 | SY057720 | 2-(4-bromophenyl)pyrrolidine | 2-(4-Bromo-phenyl)-pyrrolidine | 2-(4-bromophenyl)-pyrrolidine | SB44253 | MFCD02663432 | STK893239 | AM20040335 | HIJZBROSVFKSCP-UHFFFAOYSA-N | FT-0649889 | E

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SB46564 | DTXSID80401531 | AKOS016343549 | J-505921 | SY057720 | 2-(4-bromophenyl)pyrrolidine | 2-(4-Bromo-phenyl)-pyrrolidine | 2-(4-bromophenyl)-pyrrolidine | SB44253 | MFCD02663432 | STK893239 | AM20040335 | HIJZBROSVFKSCP-UHFFFAOYSA-N | FT-0649889 | E

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762943
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762943
• Canonical Smiles: C1CC(NC1)C2=CC=C(C=C2)Br
• IUPAC Name: 2-(4-bromophenyl)pyrrolidine
• InChIKey: HIJZBROSVFKSCP-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrN/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h3-6,10,12H,1-2,7H2
• Isomeric SMILES: C1CC(NC1)C2=CC=C(C=C2)Br
• Molecular Weight: 226.1
• Reaxy-Rn: 10063269
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10063269&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Bromobenzenes Aralkylamines Aryl bromides Pyrroles Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrolidine - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrrole - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

• Sensitivity: Air sensitive
• Melt Point(°C): 41.0 -45.0 °C
• Molecular Weight: 226.110 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 225.015 Da
• Monoisotopic Mass: 225.015 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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