3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic acid - ≥95% , CAS No.55519-22-7

CAS: 55519-22-7 Cat. No.: T1048464 Peso molecular: 220.14 Número EC: 843-998-0 PubChem CID: 9855943

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(C(=O)O)(C(F)(F)F)O
• IUPAC Name: 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid
• InChIKey: XXYXYHGJDXFJPH-UHFFFAOYSA-N
• INCHI: 1S/C9H7F3O3/c10-9(11,12)8(15,7(13)14)6-4-2-1-3-5-6/h1-5,15H,(H,13,14)
• Isómeros SMILES: C1=CC=C(C=C1)C(C(=O)O)(C(F)(F)F)O
• PubChem CID: 9855943
• Peso molecular: 220.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Alpha hydroxy acids and derivatives Tertiary alcohols Fluorohydrins Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Tertiary alcohol - Fluorohydrin - Halohydrin - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Organooxygen compound - Aromatic alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of 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

Propiedades químicas y físicas

• Peso molecular: 220.140 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 220.035 Da
• Monoisotopic Mass: 220.035 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 245.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1