4-(4-Tert-butylphenoxy)-3-fluorobenzoic acid - ≥95% , CAS No.1039970-54-1

CAS: 1039970-54-1 Cat. No.: T979677 Peso molecular: 288.31 Número EC: 966-005-3 PubChem CID: 30055231

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: CC(C)(C)C1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)O)F
• IUPAC Name: 4-(4-tert-butylphenoxy)-3-fluorobenzoic acid
• InChIKey: PMXQUDMXXBCKJX-UHFFFAOYSA-N
• INCHI: 1S/C17H17FO3/c1-17(2,3)12-5-7-13(8-6-12)21-15-9-4-11(16(19)20)10-14(15)18/h4-10H,1-3H3,(H,19,20)
• Isómeros SMILES: CC(C)(C)C1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)O)F
• PubChem CID: 30055231
• Peso molecular: 288.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Halobenzoic acids 3-halobenzoic acids Phenylpropanes Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Aryl fluorides Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Phenylpropane - Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 288.310 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 288.116 Da
• Monoisotopic Mass: 288.116 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 356.000
• 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