Malonic acid bis(2,4,6-trichlorophenyl) ester - ≥98% , CAS No.15781-70-1

CAS: 15781-70-1 Cat. No.: M181794 Formula: C₁₅H₆Cl₆O₄ Peso molecolare: 462.9 Numero EC: 800-533-6

GRADE & PURITY ≥98%

Synonyms

C15H6Cl6O4 | A848729 | malonic acid bis(2,4,6-trichloro-phenyl) ester | BIS(2,4,6-TRICHLOROPHENYL) MALONATE | bis(2,4,6-tri-chlorophenyl) malonate | MFCD00858973 | AM20030063 | WYPCGKBOSFOHGU-UHFFFAOYSA-N | Bis(2,4,6-trichlorophenyl) Propanedioate | SCHEM

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

C15H6Cl6O4 | A848729 | malonic acid bis(2,4,6-trichloro-phenyl) ester | BIS(2,4,6-TRICHLOROPHENYL) MALONATE | bis(2,4,6-tri-chlorophenyl) malonate | MFCD00858973 | AM20030063 | WYPCGKBOSFOHGU-UHFFFAOYSA-N | Bis(2,4,6-trichlorophenyl) Propanedioate | SCHEM

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488193960

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193960

Sorrisi canonici

C1=C(C=C(C(=C1Cl)OC(=O)CC(=O)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl

IUPAC Name

bis(2,4,6-trichlorophenyl) propanedioate

InChIKey

WYPCGKBOSFOHGU-UHFFFAOYSA-N

INCHI

1S/C15H6Cl6O4/c16-6-1-8(18)14(9(19)2-6)24-12(22)5-13(23)25-15-10(20)3-7(17)4-11(15)21/h1-4H,5H2

Isomeri SMILES

C1=C(C=C(C(=C1Cl)OC(=O)CC(=O)OC2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl

Peso molecolare

462.9

Reaxy-Rn

2027309

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2027309&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Carboxylic acid esters Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Chlorobenzene - Halobenzene - 1,3-dicarbonyl compound - Aryl chloride - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

• Peso molecolare: 462.900 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 461.837 Da
• Monoisotopic Mass: 459.84 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 427.000
• 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