Phthalanilic acid, 3'-(trifluoromethyl)- , CAS No.16053-36-4

CAS: 16053-36-4 Cat. No.: P1055253 Molecular Weight: 309.240 EC Number: 666-170-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)C(=O)O
• IUPAC Name: 2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
• InChIKey: FFMRPOSNJLCIBB-UHFFFAOYSA-N
• INCHI: 1S/C15H10F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h1-8H,(H,19,20)(H,21,22)
• Molecular Weight: 309.240

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 Benzoic acids Benzamides Benzoyl derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxide - Organic oxygen 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: 309.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 309.061 Da
• Monoisotopic Mass: 309.061 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 425.000
• 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