2-Bromodibenzo[b,d]furan-3-amine - ≥98% , CAS No.83660-06-4

CAS: 83660-06-4 Cat. No.: B960069 PubChem CID: 459355

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=CC(=C(C=C3O2)N)Br
• IUPAC Name: 2-bromodibenzofuran-3-amine
• InChIKey: CQJRPRPVUGPJSF-UHFFFAOYSA-N
• INCHI: 1S/C12H8BrNO/c13-9-5-8-7-3-1-2-4-11(7)15-12(8)6-10(9)14/h1-6H,14H2
• Isomeric SMILES: C1=CC=C2C(=C1)C3=CC(=C(C=C3O2)N)Br
• PubChem CID: 459355

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzofurans
• Alternative Parents: 2-bromoanilines Aryl bromides Heteroaromatic compounds Furans Oxacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzofuran - 2-bromoaniline - Aryl bromide - Aryl halide - Benzenoid - Furan - Heteroaromatic compound - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.
• 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: 262.100 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 260.979 Da
• Monoisotopic Mass: 260.979 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 248.000
• 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