Dacthal - analytical standard , CAS No.1861-32-1

CAS: 1861-32-1 Cat. No.: C111304 Fórmula: C₁₀H₆C₁₄O₄ Peso molecular: 331.96 Beilstein Registry Number: 1888840 Número EC: 217-464-7

CALIDAD & PUREZA Analytical standard

Synonyms

DIMETHYL 2,3,5,6-TETRACHLOROTEREPHTHALATE Chlorthal dimethyl Dimethyl 2,3,5,6-tetra-chloro-1,4-benzenedicarboxylate DCPA

Storage

Room temperature,Argon charged

Shipped In

Normal

Especificaciones

Sinónimos

DIMETHYL 2,3,5,6-TETRACHLOROTEREPHTHALATE Chlorthal dimethyl Dimethyl 2,3,5,6-tetra-chloro-1,4-benzenedicarboxylate DCPA

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

Pubchem Sid

528771949

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771949

Sonrisas canónicas

COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl

IUPAC Name

dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate

InChIKey

NPOJQCVWMSKXDN-UHFFFAOYSA-N

INCHI

1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3

Isómeros SMILES

COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl

WGK Alemania

2

RTECS

WZ1500000

Peso molecular

331.96

Beilstein

1888840

Reaxy-Rn

1888840

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1888840&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives Benzoic acid esters 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Vinylogous halides Methyl esters Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• External Descriptors: Benzoic acid herbicides

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)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Malva sylvestris (32 Activities)

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Cyperus rotundus (46 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 154-155°C
• Peso molecular: 332.000 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 331.899 Da
• Monoisotopic Mass: 329.902 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 290.000
• 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