4-Bromo-3-fluoro-6-nitro-2-(tetrahydrofuran-2-yl)aniline - ≥98% , CAS No.1384984-27-3

CAS: 1384984-27-3 Cat. No.: B954818 PubChem CID: 86667935

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(OC1)C2=C(C(=CC(=C2F)Br)[N+](=O)[O-])N
• IUPAC Name: 4-bromo-3-fluoro-6-nitro-2-(oxolan-2-yl)aniline
• InChIKey: XKKAUGJSYBOLGO-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrFN2O3/c11-5-4-6(14(15)16)10(13)8(9(5)12)7-2-1-3-17-7/h4,7H,1-3,13H2
• Isomeric SMILES: C1CC(OC1)C2=C(C(=CC(=C2F)Br)[N+](=O)[O-])N
• PubChem CID: 86667935

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: Aniline and substituted anilines Nitroaromatic compounds Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Oxolanes Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Organic oxoazanium compounds Hydrocarbon derivatives Organobromides Primary amines Organic zwitterions Organic oxides Organofluorides Organic salts
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Oxolane - Organic nitro compound - C-nitro compound - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic salt - Organic oxygen compound - Organic nitrogen compound - Organobromide - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Organic zwitterion - Aromatic heteromonocyclic 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: 305.100 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 303.986 Da
• Monoisotopic Mass: 303.986 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 302.000
• 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