5-bromo-N-(3-chlorophenyl)furan-2-carboxamide , CAS No.59282-22-3

CAS: 59282-22-3 Cat. No.: B1233667 Molecular Weight: 300.53

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Cl)NC(=O)C2=CC=C(O2)Br
• IUPAC Name: 5-bromo-N-(3-chlorophenyl)furan-2-carboxamide
• InChIKey: GIHSGUFYKAVXOJ-UHFFFAOYSA-N
• INCHI: 1S/C11H7BrClNO2/c12-10-5-4-9(16-10)11(15)14-8-3-1-2-7(13)6-8/h1-6H,(H,14,15)
• Molecular Weight: 300.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Furoic acid and derivatives 2-heteroaryl carboxamides Chlorobenzenes Aryl chlorides Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - 2-heteroaryl carboxamide - Furoic acid or derivatives - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Heteroaromatic compound - Furan - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organobromide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 300.530 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 298.935 Da
• Monoisotopic Mass: 298.935 Da
• Topological Polar Surface Area: 42.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 264.000
• 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