Chlorendic Acid

• CAS: 115-28-6
• Catalog Number: ACM-MO-115286
• Category: Micro/NanoElectronics; Dicarboxylic Acid Monomers
• Molecular Weight: 388.83 g/mol
• Molecular Formula: C9H4Cl6O4
• Description: Chlorendic acid appears as fine white free-flowing crystals or white powder. Odorless. (NTP, 1992)
• Synonyms: Het Acid;; 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic Acid;; Hexachloro-endo-methylenetetrahydrophthalic Acid
• IUPAC Name: 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
• Canonical SMILES: OC(=O)C1C(C(O)=O)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
• 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)/t1?,2?,7-,8+
• InChI Key: DJKGDNKYTKCJKD-SBUZQEQSSA-N
• Boiling Point: 175°C
• Melting Point: 239-242 °C(lit.)
• Density: 1.7157 g/cm³
• Solubility: Soluble in alcohol, acetone.
• Appearance: White to Almost White Powder to Crystal
• Application: Chlorendic acid is used as a flame retardant in polyurethane foams, resins, plasticizers, coatings, epoxy resins, and wool fabrics; in the manufacture of alkyl resins for special paints and inks; in the manufacture of polyester resins with special applications in electrical systems,paneling, engineering plastics, and paint; and in the manufacture of corrosion-resistant tanks, piping, and scrubbers.
• Storage: Amber Vial, -20°C Freezer
• Color/Form: Crystalline solid
• Complexity: 487
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits toxic fumes of /hydrogen chloride/.
• EC Number: 204-078-9
• Exact Mass: 387.821125g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Heavy Atom Count: 19
• LogP: log Kow= 2.30
• 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/
• pH: pka, 1.26±0.70
• Physical State: Solid
• Rotatable Bond Count: 2
• 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: 2

Custom Q&A

What is the molecular formula of chlorendic acid?

The molecular formula of chlorendic acid is C9H4Cl6O4.

What is the molecular weight of chlorendic acid?

The molecular weight of chlorendic acid is 388.8 g/mol.

What are the synonyms of chlorendic acid?

The synonyms of chlorendic acid include CHLORENDIC ACID, 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, and HET acid.

What is the IUPAC name of chlorendic acid?

The IUPAC name of chlorendic acid is 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

What is the InChI of chlorendic acid?

The InChI of chlorendic acid is 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).

What is the InChIKey of chlorendic acid?

The InChIKey of chlorendic acid is DJKGDNKYTKCJKD-UHFFFAOYSA-N.

What are the other identifiers of chlorendic acid?

The other identifiers of chlorendic acid include CAS number 115-28-6, EC number 204-078-9, ChEMBL ID CHEMBL462314, DSSTox Substance ID DTXSID2020268, KEGG ID C19204, NCI Thesaurus Code C44353, Nikkaji Number J40.560D, NSC Number 41876, and Wikidata Q1854296.

What are the computed properties of chlorendic acid?

The computed properties of chlorendic acid include a molecular weight of 388.8 g/mol, XLogP3-AA value of 2, Hydrogen Bond Donor Count of 2, and Hydrogen Bond Acceptor Count.

What is the description of chlorendic acid?

Chlorendic acid appears as fine white free-flowing crystals or white powder. It is odorless. It is a bridged organochlorine compound used in the preparation of fire-retardant polyester resins and plasticizers. It is also a carcinogenic agent.

What are the uses of chlorendic acid?

Chlorendic acid is used as a reactive flame retardant, chemical intermediate, hardening agent, and extreme pressure lubricant.