Chlorendic acid

Name: Chlorendic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

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Molecular Formula:

C9H4Cl6O4

Molecular Weight:

388.84

CAS Number:

115-28-6

Catalog Number:

115-28-6

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

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

387.821125 g/mol

Monoisotopic Mass

385.824075 g/mol

Topological Polar Surface Area

74.6Å²

Heavy Atom Count

Formal Charge

Complexity

487

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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