2,2′-Dichlorobenzil - ≥97% , CAS No.21854-95-5

CAS: 21854-95-5 Cat. No.: D168658 Peso molecular: 279.12 Número EC: 627-448-5

GRADE & PURITY ≥97%

Synonyms

4'-Methoxybenzylideneamonicinnamic acid ethyl ester | 2,2'-Dichlorobenzil | 1,2-bis(2-chlorophenyl)ethane-1,2-dione | 6-amino-4-phenyl-2-thioxo-1,2-dihydropyridine-3,5-dicarbonitrile | Enamine_005066 | Benzil-based compound, 10 | AS-76455 | AKOS015913690

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4'-Methoxybenzylideneamonicinnamic acid ethyl ester | 2, 2'-Dichlorobenzil | 1, 2-bis(2-chlorophenyl)ethane-1, 2-dione | 6-amino-4-phenyl-2-thioxo-1, 2-dihydropyridine-3, 5-dicarbonitrile | Enamine_005066 | Benzil-based compound, 10 | AS-76455 | AKOS015913690

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488186541
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186541
• Sonrisas canónicas: C1=CC=C(C(=C1)C(=O)C(=O)C2=CC=CC=C2Cl)Cl
• IUPAC Name: 1,2-bis(2-chlorophenyl)ethane-1,2-dione
• InChIKey: VOSNNSVWVJFJCR-UHFFFAOYSA-N
• INCHI: 1S/C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H
• Isómeros SMILES: C1=CC=C(C(=C1)C(=O)C(=O)C2=CC=CC=C2Cl)Cl
• WGK Alemania: 3
• Peso molecular: 279.12
• Reaxy-Rn: 2120689
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2120689&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 Chlorobenzenes Aryl chlorides Alpha-diketones Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzoyl - Aryl ketone - Chlorobenzene - Halobenzene - Alpha-diketone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Ketone - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - 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)

CES2 Tchem Cocaine esterase (1 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): 132-136℃
• Peso molecular: 279.100 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 277.99 Da
• Monoisotopic Mass: 277.99 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• 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