4,4'-Difluorobenzil - ≥98% , CAS No.579-39-5

CAS: 579-39-5 Cat. No.: D154816 Fórmula: C₁₄H₈F₂O₂ Peso molecular: 246.21 Número EC: 628-355-2

GRADE & PURITY ≥98%

Synonyms

1,2-Bis(4-fluorophenyl)-1,2-ethanedione # | D2292 | (4-R)(2E,5E)-2,4,6-Trimethyl-3-hydroxy-2,5,7-octatriene-4-thiolide | 4,4'-Difluorobenzil, 98% | AKOS001076199 | difluorobenzil | 4,4 inverted exclamation mark -Difluorobenzil | FT-0617047 | MFCD00134541

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

4,4′-Difluorobenzil is a benzil derivative. Its reaction with benzylurea and phenethylurea has been investigated. It is reported to undergo condensation with Fe2(SH)2(CO)6 to afford the adduct Fe2[S2C2(OH)2(C6H4-4-F)2](CO)6.
4,4′-Difluorobenzil is suitable for use in the preparation of 2,3-bis(4-fluorophenyl)thieno[3,4-b]pyrazine. It may be used in the synthesis of following: ? poly(ether-α-diketone)s, via nucleophilic substitution reaction with bisphenol A ? 4,4′-difluoro-2,3-diphenylpyrazine (DPPF) and 4,4′-difluoro-5-methyl 2,3-diphenylpyrazine (MDPPF), via direct condensation with ethylenediamine and 1,2-diaminopropane, respectively ? 2,3-bis(4-fluorophenyl)quinoxaline, via direct condensation with 1,2-phenylenediamine.

Specifications

Sinónimos

1,2-Bis(4-fluorophenyl)-1,2-ethanedione # | D2292 | (4-R)(2E,5E)-2,4,6-Trimethyl-3-hydroxy-2,5,7-octatriene-4-thiolide | 4,4'-Difluorobenzil, 98% | AKOS001076199 | difluorobenzil | 4,4 inverted exclamation mark -Difluorobenzil | FT-0617047 | MFCD00134541

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504756894

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756894

Sonrisas canónicas

C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)F)F

IUPAC Name

1,2-bis(4-fluorophenyl)ethane-1,2-dione

InChIKey

BRKULQOUSCHDGS-UHFFFAOYSA-N

INCHI

1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H

Isómeros SMILES

C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)F)F

WGK Alemania

3

Peso molecular

246.21

Reaxy-Rn

1971736

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1971736&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzoyl derivatives Aryl ketones Fluorobenzenes Aryl fluorides Alpha-diketones Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzoyl - Aryl ketone - Fluorobenzene - Halobenzene - Alpha-diketone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Objetivos asociados (humanos)

CES1 Tchem Liver carboxylesterase 1 (3 Activities)

Discover Target: CES1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CES2 Tchem Cocaine esterase (2 Activities)

Discover Target: CES2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 120-122°C
• Peso molecular: 246.210 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 246.049 Da
• Monoisotopic Mass: 246.049 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 282.000
• 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