3-(4-Fluorophenyl)propionic Acid - ≥98%(GC) , CAS No.459-31-4

CAS: 459-31-4 Cat. No.: F156733 Summenformel: C₉H₉FO₂ Molekulargewicht: 168.17 EG-Nummer: 670-328-2

GRADE & PURITY ≥98%(GC)

Synonyms

NSC 403021 | AC-7414 | Z89264973 | HMS1536L04 | 3-(4-fluorophenyl) propanoic acid | Benzenepropanoic acid, 4-fluoro- | SCHEMBL193318 | 3-(4-Fluorophenyl)propionic acid, 97% | 2,6-Trihydroxypyrimidine | AB02388 | J-510709 | BB 0217989 | 3-(4-Fluorophenyl)p

Storage

Argon charged,Room temperature

Shipped In

Normal

Übersicht

3-(4-Fluorophenyl)propionic acid may be used in the synthesis of 2-oxopiperazine guanidine analog.

Specifications

Synonyme

NSC 403021 | AC-7414 | Z89264973 | HMS1536L04 | 3-(4-fluorophenyl) propanoic acid | Benzenepropanoic acid, 4-fluoro- | SCHEMBL193318 | 3-(4-Fluorophenyl)propionic acid, 97% | 2,6-Trihydroxypyrimidine | AB02388 | J-510709 | BB 0217989 | 3-(4-Fluorophenyl)p

Spezifikationen & Reinheit

≥98%(GC)

Storage

Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488187860
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187860
• Kanonisches Lächeln: C1=CC(=CC=C1CCC(=O)O)F
• IUPAC Name: 3-(4-fluorophenyl)propanoic acid
• InChIKey: ZMKXWDPUXLPHCA-UHFFFAOYSA-N
• INCHI: 1S/C9H9FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
• Isomere SMILES: C1=CC(=CC=C1CCC(=O)O)F
• WGK Deutschland: 3
• Molekulargewicht: 168.17
• Reaxy-Rn: 1869084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1869084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Fluorobenzenes Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organofluoride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in Methanol
• Empfindlichkeit: air sensitive
• Schmelzpunkt (°C): 89 °C
• Molekulargewicht: 168.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.059 Da
• Monoisotopic Mass: 168.059 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 151.000
• 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 459-31-4, the molecular formula is C9H9FO2, and the molecular weight is 168.17 g/mol. InChIKey ZMKXWDPUXLPHCA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.