Chloranilic acid - CAS 87-88-7

Catalog:	BB038670
Product Name:	Chloranilic acid
CAS:	87-88-7
Synonyms:	2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione

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Computed Properties

IUPAC Name:	2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
Description:	Chloranilic acid (CAS# 87-88-7) is a useful research chemical compound.
Molecular Weight:	208.98
Molecular Formula:	C6H2Cl2O4
Canonical SMILES:	C1(=C(C(=O)C(=C(C1=O)Cl)O)Cl)O
InChI:	InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H
InChI Key:	IPPWILKGXFOXHO-UHFFFAOYSA-N
Boiling Point:	300.3 °C at 760 mmHg
Purity:	99 %
Density:	1.93 g/cm³
Appearance:	Dark orange to red solid
LogP:	1.15500

Publication Number	Title	Priority Date
CN-111624060-A	Flue gas sulfur trioxide sampling equipment and method	20200623
CN-212391300-U	Sulfur trioxide sampling equipment for flue gas	20200623
CN-111518397-A	Application of metal organic framework material composite matrix membrane as flexible direct ray detection material	20200509
WO-2021184082-A1	In-field colour test for screening fentanyl and analogues thereof	20200320
CN-111253381-A	Photochromic ligand, Re (I) rectangular supramolecular complex, and preparation method and application thereof	20200221

PMID	Publication Date	Title	Journal
22580135	20120901	Spectrophotometric, FTIR and theoretical studies of the charge-transfer complexes between isoniazid (pyridine-4-carboxylic acid hydrazide) and the acceptors (p-chloranil, chloranilic acid and tetracyanoethylene) in acetonitrile, their association constants, thermodynamic properties and other related properties	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22446770	20120615	Spectrophotometric, Fourier transform infrared spectroscopic and theoretical studies of the charge-transfer complexes between methyldopa [(S)-2 amino-3-(3,4-dihydroxyphenyl)-2-methyl propanoic acid] and the acceptors (chloranilic acid, o-chloranil and dichlorodicyanobenzoquinone) in acetonitrile and their thermodynamic properties	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22392820	20120601	Self-assembled hexanuclear organometallic cages: synthesis, characterization, and host-guest properties	Chemistry, an Asian journal
22589908	20120401	Triprolidinium dichloranilate-chloranilic acid-methanol-water (2/1/2/2)	Acta crystallographica. Section E, Structure reports online
22142304	20120118	Ferroelectricity and pressure-induced phenomena driven by neutral ionic valence instability of acid-base supramolecules	Journal of the American Chemical Society

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	306
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.9330139
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	207.9330139
Rotatable Bond Count:	0
Topological Polar Surface Area:	74.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4