1-(2-Bromo-4-nitrophenyl)pyrrolidine - ≥97% , CAS No.1260655-13-7

CAS: 1260655-13-7 Cat. No.: B1295039 Molecular Weight: 271.11

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])Br
• IUPAC Name: 1-(2-bromo-4-nitrophenyl)pyrrolidine
• InChIKey: HJDRDTGBNLTDDM-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrN2O2/c11-9-7-8(13(14)15)3-4-10(9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
• Molecular Weight: 271.11

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: Nitrobenzenes Nitroaromatic compounds Dialkylarylamines 2-bromoanilines Bromobenzenes Aryl bromides Pyrroles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - 2-bromoaniline - Dialkylarylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Benzenoid - Pyrrole - Tertiary amine - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organobromide - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Organic cation - 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

• Molecular Weight: 271.110 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 270 Da
• Monoisotopic Mass: 270 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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