Fluorosalan - ≥95% , CAS No.4776-06-1

CAS: 4776-06-1 Cat. No.: F1362290 Molecular Weight: 439.02 EC Number: 225-322-0

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)NC(=O)C2=C(C(=CC(=C2)Br)Br)O)C(F)(F)F
• IUPAC Name: 3,5-dibromo-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
• InChIKey: VYKKDKFTDMVOBU-UHFFFAOYSA-N
• INCHI: 1S/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)
• Molecular Weight: 439.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Trifluoromethylbenzenes Salicylamides 3-halobenzoic acids and derivatives Benzamides P-bromophenols Benzoyl derivatives O-bromophenols Bromobenzenes Aryl bromides Vinylogous acids Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Organobromides Organofluorides Organonitrogen compounds Organooxygen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Trifluoromethylbenzene - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Salicylic acid or derivatives - Salicylamide - Benzamide - Benzoic acid or derivatives - Benzoyl - 4-halophenol - 2-halophenol - 2-bromophenol - 4-bromophenol - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 439.020 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 438.885 Da
• Monoisotopic Mass: 436.887 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 408.000
• 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