Chlorendic Acid - Materials / Alfa Chemistry

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Chlorendic Acid

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Catalog Number

ACMA00016879

Product Name

Chlorendic Acid

Category

Polymers

Description

Chlorendic acid appears as fine white free-flowing crystals or white powder. Odorless. (NTP, 1992)

IUPAC Name

1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

Molecular Weight

388.8g/mol

Molecular Formula

C9H4Cl6O4

Canonical SMILES

C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O

InChI

InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)

InChI Key

DJKGDNKYTKCJKD-UHFFFAOYSA-N

Melting Point

406 to 410 °F (NTP, 1992);209.0 °C;208-210 °C, sealed tube; 230-235 °C, open tube

Density

0.95 (NTP, 1992)

Solubility

less than 1 mg/mL at 70° F (NTP, 1992);0.01 M;Slightly soluble in nonpolar organic solvents (e.g., benzene); readily soluble in methanol, ethanol and acetone;In water, 0.35 g/100 g @ 25 °C

Application

Chlorendic Acid is a colorless crystalline solid used primarily as an intermediate in the production of fire-retardant polyester resins and plasticizers. It functions as a novel flame retardant designed to enhance material resistance to fire. However, it is important to note that Chlorendic Acid is also recognized as an environmental pollutant and is included on the US EPA Toxic Release Inventory list. The compound is synthesized through a Diels-Alder reaction involving hexachlorocyclopentadiene and maleic anhydride, followed by hydrolysis of the resulting anhydride.

Color/Form

Crystalline solid

Complexity

487

Covalently-Bonded Unit Count

EC Number

204-078-9

Exact Mass

387.821125g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow= 2.30

MeSH Entry Terms

chlorendic acid;chlorendic acid, (endo,endo)-isomer

Monoisotopic Mass

385.824075g/mol

NSC Number

41876;22231;519

Other Experimental

Loses water in a heated open system to give the anhydride; emits chlorine when heated to decomposition.;Melting point: decomposes to the anhydride.;Henry's Law constant=3.0X10-14 atm-cu m/mole @ 25 °C /Estimated/;Hydroxyl radical rate constant=8.2X10-12 cu cm/molecule-sec @ 25 °C /Estimated/

Rotatable Bond Count

Stability

The acid loses water in a heated open system, tends to discolor and forms the anhydride, which melts at 230-235 °C. ...Chlorendic acid is very resistant to hydrolytic dechlorination... .

Vapor Pressure

1.4X10-8 mm Hg @ 25 °C /Estimated/

XLogP3

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