4-Fluorophenylacetic acid - ≥98% , CAS No.405-50-5

CAS: 405-50-5 Cat. No.: F115807 Molecular Weight: 154.14 Beilstein Registry Number: 972145 EC Number: 206-972-4

GRADE & PURITY ≥98%

Synonyms

4-FLUOROPHENYLACETIC ACID | 4-fluoro-phenyl-acetic acid | STK499017 | Q27288702 | AKOS000119591 | PD119085 | 4-Fluorobenzeneacetic acid | SCHEMBL104746 | DTXSID0059956 | Ba 2821 | W-106345 | MGKPFALCNDRSQD-UHFFFAOYSA- | N-BOC-(R)-2-AMINO-3-HYDROXY-3-METHY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-FLUOROPHENYLACETIC ACID | 4-fluoro-phenyl-acetic acid | STK499017 | Q27288702 | AKOS000119591 | PD119085 | 4-Fluorobenzeneacetic acid | SCHEMBL104746 | DTXSID0059956 | Ba 2821 | W-106345 | MGKPFALCNDRSQD-UHFFFAOYSA- | N-BOC-(R)-2-AMINO-3-HYDROXY-3-METHY

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181038
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181038
• Canonical Smiles: C1=CC(=CC=C1CC(=O)O)F
• IUPAC Name: 2-(4-fluorophenyl)acetic acid
• InChIKey: MGKPFALCNDRSQD-UHFFFAOYSA-N
• INCHI: 1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
• Isomeric SMILES: C1=CC(=CC=C1CC(=O)O)F
• WGK Germany: 3
• Molecular Weight: 154.14
• Beilstein: 972145
• Reaxy-Rn: 972145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972145&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Flash Point(°C): >100°C
• Boil Point(°C): 164°C/2mmHg
• Melt Point(°C): 85°C
• Molecular Weight: 154.140 g/mol
• XLogP3: 1.600
• 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: 139.000
• 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