(3-((3-(Trifluoromethyl)phenyl)carbamoyl)phenyl)boronic acid - ≥95% , CAS No.882678-73-1

CAS: 882678-73-1 Cat. No.: T1335155 Molecular Weight: 309.05

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)(O)O
• IUPAC Name: [3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid
• InChIKey: SFOKKGMXRCKLIA-UHFFFAOYSA-N
• INCHI: 1S/C14H11BF3NO3/c16-14(17,18)10-4-2-6-12(8-10)19-13(20)9-3-1-5-11(7-9)15(21)22/h1-8,21-22H,(H,19,20)
• Molecular Weight: 309.05

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 Benzamides Benzoyl derivatives Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Boronic acid derivative - Secondary carboxylic acid amide - Boronic acid - Carboxamide group - Organic metalloid salt - Carboxylic acid derivative - Hydrocarbon derivative - Organic metalloid moeity - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 309.050 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 309.078 Da
• Monoisotopic Mass: 309.078 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 392.000
• 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

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