Bis[3,4,6-trichloro-2-(pentyloxycarbonyl)phenyl] Oxalate(CPPO) - ≥98%(HPLC) , CAS No.30431-54-0

CAS: 30431-54-0 Cat. No.: B152265 Molecular Weight: 677.17 EC Number: 250-195-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

UNII-44594F9XR2 | 96U2K78I3V | EINECS 250-195-3 | AS-73536 | Ethanedioic acid, bis[3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenyl] ester | pentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate | Bis(2,4,5-tr

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

UNII-44594F9XR2 | 96U2K78I3V | EINECS 250-195-3 | AS-73536 | Ethanedioic acid, bis[3, 4, 6-trichloro-2-[(pentyloxy)carbonyl]phenyl] ester | pentyl 2, 3, 5-trichloro-6-[(2-oxo-2-{3, 4, 6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate | Bis(2, 4, 5-tr

Specifications & Purity

≥98%(HPLC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186763
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186763
• Canonical Smiles: CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=C(C=C2Cl)Cl)Cl)C(=O)OCCCCC
• IUPAC Name: bis(3,4,6-trichloro-2-pentoxycarbonylphenyl) oxalate
• InChIKey: TZZLVFUOAYMTHA-UHFFFAOYSA-N
• INCHI: 1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
• Isomeric SMILES: CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=C(C=C2Cl)Cl)Cl)C(=O)OCCCCC
• Molecular Weight: 677.17
• Reaxy-Rn: 2932173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2932173&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Acylsalicylic acids and derivatives Phenoxyacetic acid derivatives 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoic acid esters Phenol esters Benzoyl derivatives Phenoxy compounds Chlorobenzenes Aryl chlorides Vinylogous halides Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Acylsalicylic acid or derivatives - Phenoxyacetate - Benzoate ester - Phenol ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Benzenoid - Vinylogous halide - Carboxylic acid ester - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Chloroform
• Sensitivity: Light Sensitive,Moisture Sensitive
• Melt Point(°C): 83 °C
• Molecular Weight: 677.200 g/mol
• XLogP3: 10.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 17
• Exact Mass: 675.957 Da
• Monoisotopic Mass: 673.96 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 795.000
• 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

References

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