Chlorendic acid

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Product Information

Molecular Formula:
C9H4Cl6O4
Molecular Weight:
388.84
Description
Stability: Light SensitiveApplications: Hexachlorobicyclo[2.​2.1]​hept-​5-​ene-​2,​3-​dicarboxylic Acid is a novel flame retardant (NFR) which has also been observed as a toxic and environmental pollutant. Chlorinated Reactive Flame Retardant IntermediateEnvironmental toxin on US EPA Toxic Release Inventory list (TRI) list.
Synonyms
CHLORENDIC ACID; LABOTEST-BB LT00159272; HET ACID; HEXACHLORO-ENDO-METHYLENETETRAHYDROPHTHALIC ACID; 1,4,5,6,7,7-HEXACHLORO-5-NORBORNENE-2,3-DICARBOXYLIC ACID; 1,4,5,6,7,7-HEXACHLOROBICYCLO[2.2.1]-5-HEPTENE-2,3-DICARBOXYLIC ACID
IUPAC Name
1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
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
Boiling Point
471.7°C at 760 mmHg
Melting Point
239-242°C
Purity
99.5%
Density
2 g/cm3
Solubility
less than 1 mg/mL at 70 °F
Appearance
Fine white free-flowing crystals or white powder. Odorless.
Application
Used as a fire-retardant monomer in unsaturated polyester resins, wool fabrics, coatings, epoxy resins, and polyurethane foams; Also used as an extreme pressure lubricant, chemical intermediate, and for special applications in electronic systems, paneling, engineering plastics, paints, and anti-corrosion tanks, pipes, and other equipment.
Storage
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
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... .
LogP
log Kow= 2.30
Vapor Pressure
0.00000003 [mmHg]
Henry's Law Constant
3.0X10-14 atm-cu m/mole @ 25 °C /Estimated/
Decomposition
When heated to decomposition it emits toxic fumes of /hydrogen chloride.
Dissociation Constants
pKa=3.1

Safety Information

Hazards
H290:
May be corrosive to metals.
H318:
Causes serious eye damage.
H351:
Suspected of causing cancer.
Precautionary Statement
P201:
Obtain special instructions before use.
P202:
Do not handle until all safety precautions have been read and understood.
P281:
[Deleted by IV ATP].
P305:
IF IN EYES:
P338:
Remove contact lenses if present and easy to do. Continue rinsing.
P351:
Rinse cautiously with water for several minutes.
Signal Word
Danger

Computed Properties

XLogP3
2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
387.821125 g/mol
Monoisotopic Mass
385.824075 g/mol
Topological Polar Surface Area
74.6Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
487
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
4
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-114031744-A Diisocyanate carbomethoxycyclohexane composition, modified composition thereof and preparation method 2021-11-29
JP-2022009369-A Deodorant for daily life odor 2021-10-21
JP-6971444-B1 flux 2021-02-26
JP-2021073352-A Curable composition and its cured product 2021-01-29
CN-112608417-A Low-dielectric-constant polyester material and preparation method thereof 2020-12-17
CN-113956634-A Toughened biodegradable composition and application thereof 2020-12-03
CN-113956635-A Biodegradable polyester composition and application thereof 2020-12-03
JP-6933825-B1 Flux and solder paste 2020-11-30
KR-102245715-B1 Eco-friendly adhesive composition with enhanced durability and antibacterial properties 2020-11-09
KR-102183908-B1 Interior material with enhanced resistance to discoloration and durability and manufacturing method thereof 2020-09-21

Literatures

PMID Publication Date Title Journal
24273086 2014-03-01 Use of an avian hepatocyte assay and the avian Toxchip Polymerse chain reaction array for testing prioritization of 16 organic flame retardants Environmental toxicology and chemistry
22584684 2012-08-01 Hepatic microRNA profiles offer predictive and mechanistic insights after exposure to genotoxic and epigenetic hepatocarcinogens Toxicological sciences : an official journal of the Society of Toxicology
22952646 2012-01-01 Exocrine pancreatic carcinogenesis and autotaxin expression PloS one
21850124 2011-01-01 Chlorendic acid Report on carcinogens : carcinogen profiles
22084566 2011-01-01 New short term prediction method for chemical carcinogenicity by hepatic transcript profiling following 28-day toxicity tests in rats Cancer informatics
21089823 2004-01-01 Chlorendic acid Report on carcinogens : carcinogen profiles
11940454 2002-04-01 Prediction of rodent nongenotoxic carcinogenesis: evaluation of biochemical and tissue changes in rodents following exposure to nine nongenotoxic NTP carcinogens Environmental health perspectives
15318386 2002-01-01 Chlorendic acid Report on carcinogens : carcinogen profiles
1973356 1990-01-01 Reversible alteration in the expression of the gap junctional protein connexin 32 during tumor promotion in rat liver and its role during cell proliferation Cancer communications
2629100 1989-01-01 Use of rat liver altered focus models for testing chemicals that have completed two-year carcinogenicity studies Toxicologic pathology
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

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