Bis(2-carbopentyloxy-3,5,6-trichlorophenyl) oxalate - ≥92% , CAS No.75203-51-9

CAS: 75203-51-9 Cat. No.: B101611 Molecular Weight: 677.18

GRADE & PURITY ≥92%

Synonyms

A838344 | Bis(2,3,5-trichloro-6-((pentyloxy)carbonyl)phenyl) oxalate | Bis(3,5,6-Trichloro-2-n-pentyloxycarbonylphenyl) oxalate | AKOS015896198 | Bis{2,3,5-trichloro-6-[(pentyloxy)carbonyl]phenyl} ethanedioate | LS-15136 | PURKHUDOTFUVNG-UHFFFAOYSA-N | DT

Storage

Room temperature

Shipped In

Normal

Overview

Product description：

Bis(2-carbopentyloxy-3,5,6-trichlorophenyl) oxalate is a peroxyoxalate based material that is used as in chemiluminescent dye which can further be utilized as a detection method for liquid phase analysis. It can be solubilized in organic solvents to achieve high quantum efficiencies and produce a strong chemiluminescent blue light.

Specifications

Synonyms

A838344 | Bis(2, 3, 5-trichloro-6-((pentyloxy)carbonyl)phenyl) oxalate | Bis(3, 5, 6-Trichloro-2-n-pentyloxycarbonylphenyl) oxalate | AKOS015896198 | Bis{2, 3, 5-trichloro-6-[(pentyloxy)carbonyl]phenyl} ethanedioate | LS-15136 | PURKHUDOTFUVNG-UHFFFAOYSA-N | DT

Specifications & Purity

≥92%

Storage

Room temperature

Shipped In

Normal

Purity

≥92%

Names and Identifiers

• Pubchem Sid: 488194182
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194182
• Canonical Smiles: CCCCCOC(=O)C1=C(C(=C(C=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=CC(=C2Cl)Cl)Cl)C(=O)OCCCCC
• IUPAC Name: bis(2,3,5-trichloro-6-pentoxycarbonylphenyl) oxalate
• InChIKey: PURKHUDOTFUVNG-UHFFFAOYSA-N
• INCHI: 1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
• Isomeric SMILES: CCCCCOC(=O)C1=C(C(=C(C=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=CC(=C2Cl)Cl)Cl)C(=O)OCCCCC
• WGK Germany: 3
• Molecular Weight: 677.18
• Reaxy-Rn: 28888254
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28888254&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Acylsalicylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Acylsalicylic acids and derivatives
• Alternative Parents: Phenoxyacetic acid derivatives 2-halobenzoic acids and derivatives Phenol esters 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzoic acid esters Phenoxy compounds Benzoyl derivatives Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Vinylogous halides Carboxylic acid esters Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylsalicylic acid or derivatives - Phenoxyacetate - Phenol ester - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Phenoxy compound - Benzoyl - Chlorobenzene - Halobenzene - Dicarboxylic acid or derivatives - Aryl halide - Aryl chloride - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Organochloride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylsalicylic acids and derivatives. These are salicylic acids or derivatives, that are O-acylated.
• 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

• Melt Point(°C): 76-80°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

1. Yichi Zhang, Junsheng Wang, Yuezhu Wang, Kai Zhao.  (2023)  In-situ real-time monitoring of chemical kinetics by an automated micro-reaction device.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2023.134069]

2. Jingjing Ding, Guihong Lu, Weidong Nie, Li-Li Huang, Yahui Zhang, Wenlin Fan, Guanghao Wu, Houli Liu, Hai-Yan Xie.  (2021)  Self-Activatable Photo-Extracellular Vesicle for Synergistic Trimodal Anticancer Therapy.  ADVANCED MATERIALS,  33  (7): (2005562).  [PMID:33432702] [10.1002/adma.202005562]

3. Li Ke, Hu Sihan, Li Hanwen, Lin Wenzheng, Zhao Duoyi, Xu Zhuobin, Pan Chun, Wang Huihui, Li Dandan, Liu Jingjing, Chen Hao.  (2025)  Regenerating aged bone marrow via a nitric oxide nanopump.  Nature Communications,  16  (1): (1-16).  [PMID:40593809] [10.1038/s41467-025-61256-5]