2-bromo-4-nitro-N-phenethylaniline , CAS No.477856-50-1

CAS: 477856-50-1 Cat. No.: B1290163 Molecular Weight: 321.18 PubChem CID: 2767749

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CCNC2=C(C=C(C=C2)[N+](=O)[O-])Br
• IUPAC Name: 2-bromo-4-nitro-N-(2-phenylethyl)aniline
• InChIKey: LOECHHCMYRUQIB-UHFFFAOYSA-N
• INCHI: 1S/C14H13BrN2O2/c15-13-10-12(17(18)19)6-7-14(13)16-9-8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
• Isomeric SMILES: C1=CC=C(C=C1)CCNC2=C(C=C(C=C2)[N+](=O)[O-])Br
• PubChem CID: 2767749
• Molecular Weight: 321.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenethylamines Phenylalkylamines Nitroaromatic compounds 2-bromoanilines Secondary alkylarylamines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenethylamine - Nitroaromatic compound - 2-bromoaniline - Aniline or substituted anilines - Phenylalkylamine - Aralkylamine - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl halide - Aryl bromide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organobromide - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Amine - Organic zwitterion - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 321.170 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 320.016 Da
• Monoisotopic Mass: 320.016 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 290.000
• 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