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Chlorendic Acid

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
Color/Form
Crystalline solid
Complexity
487
Covalently-Bonded Unit Count
1
EC Number
204-078-9
Exact Mass
387.821125g/mol
Formal Charge
0
Heavy Atom Count
19
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
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
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