3-(2,4-Difluorobenzoyl)propionic Acid - ≥98%(GC)(T) , CAS No.110931-77-6

CAS: 110931-77-6 Cat. No.: D155679 Formula: C₁₀H₈F₂O₃ Peso molecolare: 214.17 Numero EC: 808-065-4

GRADE & PURITY ≥98%(GC)(T)

Synonyms

D4585 | Benzenebutanoic acid, 2,4-difluoro-gamma-oxo- | EN300-50232 | AKOS000156915 | 3-(PERFLUOROOCTYL)-2-HYDROXYPROPYLACRYLATE | 4-(2,4-difluorophenyl)-4-oxobutanoicacid | FT-0657787 | 4-[2,4-bis(fluoranyl)phenyl]-4-oxidanylidene-butanoic acid | OKYUHFS

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

D4585 | Benzenebutanoic acid, 2,4-difluoro-gamma-oxo- | EN300-50232 | AKOS000156915 | 3-(PERFLUOROOCTYL)-2-HYDROXYPROPYLACRYLATE | 4-(2,4-difluorophenyl)-4-oxobutanoicacid | FT-0657787 | 4-[2,4-bis(fluoranyl)phenyl]-4-oxidanylidene-butanoic acid | OKYUHFS

Specifiche e purezza

≥98%(GC)(T)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)(T)

Nomi e identificatori

Pubchem Sid

488193569

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193569

Sorrisi canonici

C1=CC(=C(C=C1F)F)C(=O)CCC(=O)O

IUPAC Name

4-(2,4-difluorophenyl)-4-oxobutanoic acid

InChIKey

OKYUHFSCTFNDFB-UHFFFAOYSA-N

INCHI

1S/C10H8F2O3/c11-6-1-2-7(8(12)5-6)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)

Isomeri SMILES

C1=CC(=C(C=C1F)F)C(=O)CCC(=O)O

Peso molecolare

214.17

Reaxy-Rn

6597407

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6597407&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Keto acid - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 117 °C
• Peso molecolare: 214.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 214.044 Da
• Monoisotopic Mass: 214.044 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 255.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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 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 110931-77-6, the molecular formula is C10H8F2O3, and the molecular weight is 214.17 g/mol. InChIKey OKYUHFSCTFNDFB-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.