3-Fluorophenylacetic Acid - ≥98%(GC)(T) , CAS No.331-25-9

CAS: 331-25-9 Cat. No.: F156749 Peso molecular: 154.14 Beilstein Registry Number: 775898 Número EC: 206-360-7

GRADE & PURITY ≥98%(GC)(T)

Synonyms

4CP7BU47LD | AC-2510 | NSC88344 | NSC-88344 | BS-3850 | m-Fluorophenylacetic acid | Acetic acid, (m-fluorophenyl)- | 3-fluoro phenyl acetic acid | SCHEMBL9113 | AC-509/25002041 | Acetic acid, (m-fluorophenyl)-;Benzeneacetic acid, 3-fluoro- | 3-Fluoropheny

Storage

Room temperature

Shipped In

Normal

Descripción general

It has been used as building block to synthesize the pentaamine and bis-heterocyclic libraries.

Specifications

Sinónimos

4CP7BU47LD | AC-2510 | NSC88344 | NSC-88344 | BS-3850 | m-Fluorophenylacetic acid | Acetic acid, (m-fluorophenyl)- | 3-fluoro phenyl acetic acid | SCHEMBL9113 | AC-509/25002041 | Acetic acid, (m-fluorophenyl)-;Benzeneacetic acid, 3-fluoro- | 3-Fluoropheny

Especificaciones y pureza

≥98%(GC)(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)(T)

Nombres e identificadores

• Pubchem Sid: 488183967
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183967
• Sonrisas canónicas: C1=CC(=CC(=C1)F)CC(=O)O
• IUPAC Name: 2-(3-fluorophenyl)acetic acid
• InChIKey: YEAUYVGUXSZCFI-UHFFFAOYSA-N
• INCHI: 1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• Isómeros SMILES: C1=CC(=CC(=C1)F)CC(=O)O
• WGK Alemania: 3
• Peso molecular: 154.14
• Beilstein: 775898
• Reaxy-Rn: 775898
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775898&ln=

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 Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in chloroform and methanol. Insoluble in water
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 125 °C
• Punto de fusión (°C): 47℃
• Peso molecular: 154.140 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 154.043 Da
• Monoisotopic Mass: 154.043 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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