3-(5-(2-Fluorophenyl)furan-2-yl)propanoic acid - ≥95% , CAS No.24090-21-9

CAS: 24090-21-9 Cat. No.: F1049434 Número EC: 972-330-1 PubChem CID: 7131276

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)C2=CC=C(O2)CCC(=O)O)F
• IUPAC Name: 3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
• InChIKey: KUMBITMQUAOMGM-UHFFFAOYSA-N
• INCHI: 1S/C13H11FO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)
• Isómeros SMILES: C1=CC=C(C(=C1)C2=CC=C(O2)CCC(=O)O)F
• CAS alternativo: 24090-21-9
• PubChem CID: 7131276

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Heteroaromatic compound - Furan - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 234.220 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 234.069 Da
• Monoisotopic Mass: 234.069 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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