2-(3-bromofenil)pirrolidina - ≥95% , CAS No.383127-79-5

CAS: 383127-79-5 Cat. No.: B342393 Fórmula: C₁₀H₁₂BrN Peso molecular: 226.12 Número CE: 816-829-3

GRADE & PURITY ≥95%

Synonyms

I11305 | SB45396 | SB36953 | DTXSID30400796 | Z295459704 | SY174738 | FT-0646167 | Pyrrolidine, 2-(3-bromophenyl)- | AC-24295 | AKOS016343604 | BBL020784 | FIRVFEHVSIYTIO-UHFFFAOYSA-N | 2-(3-bromophenyl)pyrrolidine | 2-(3-BROMO-PHENYL)-PYRROLIDINE | SCHEM

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

I11305 | SB45396 | SB36953 | DTXSID30400796 | Z295459704 | SY174738 | FT-0646167 | Pyrrolidine, 2-(3-bromophenyl)- | AC-24295 | AKOS016343604 | BBL020784 | FIRVFEHVSIYTIO-UHFFFAOYSA-N | 2-(3-bromophenyl)pyrrolidine | 2-(3-BROMO-PHENYL)-PYRROLIDINE | SCHEM

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Temperatura ambiente

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

488194762

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194762

Sorrisos canónicos

C1CC(NC1)C2=CC(=CC=C2)Br

IUPAC Name

2-(3-bromophenyl)pyrrolidine

InChIKey

FIRVFEHVSIYTIO-UHFFFAOYSA-N

INCHI

1S/C10H12BrN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2

SMILES isoméricas

C1CC(NC1)C2=CC(=CC=C2)Br

Peso molecular

226.12

Reaxy-Rn

131139

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131139&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: n20D1.57 (Predicted)
• Ponto de ebulição (°C): ~286.1° C at 760 mmHg (Predicted)
• Peso molecular: 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: 149.000
• 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