3,4,5,6-Tetrachloro-1,2-benzoquinone - CAS 2435-53-2

Name: 3,4,5,6-Tetrachloro-1,2-benzoquinone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB018430
Product Name:	3,4,5,6-Tetrachloro-1,2-benzoquinone
CAS:	2435-53-2
Synonyms:	3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione

Technical Data

IUPAC Name:	3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione
Description:	3,4,5,6-Tetrachloro-1,2-benzoquinone (CAS# 2435-53-2) is used as a reagent in the synthesis of fused triazolotriazines and triazolotriazepines which exhibit antibacterial activity. Also used as a reagent in the synthesis of nickel diimine catecholate charge-transfer complexes.
Molecular Weight:	245.88
Molecular Formula:	C6Cl4O2
Canonical SMILES:	C1(=C(C(=O)C(=O)C(=C1Cl)Cl)Cl)Cl
InChI:	InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChI Key:	VRGCYEIGVVTZCC-UHFFFAOYSA-N
Boiling Point:	164.7 °C at 760 mmHg
Melting Point:	125-129 °C
Purity:	95 %
Density:	1.8 g/cm³
Appearance:	Red powder.
Storage:	0-6 °C
MDL:	MFCD00001646
LogP:	2.51660

GHS Hazard Statement:	H315 (97.5%): 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

Publication Number	Title	Priority Date
CN-112062805-A	High-efficiency delta9,11Process for the preparation of (E) -canrenone	20200810
CN-112062805-B	High-efficiency delta9,11Process for the preparation of (E) -canrenone	20200810
RU-2741311-C1	Agent having cytotoxic activity on non-small-cell lung cancer cell culture a 549	20200717
WO-2021180086-A1	Biomarkers and methods for non-invasive detection of hepatotoxic pyrrolizidine alkaloid exposure	20200310
JP-2021113160-A	Polycyclic aromatic compounds	20200116

PMID	Publication Date	Title	Journal
22561755	20120901	Influence of the energy of charge transfer on non-covalent interactions between fullerenes and a designed bisporphyrin	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22712804	20120720	Substituent-induced switch of the role of charge-transfer complexes in the Diels-Alder reactions of o-chloranil and styrenes	The Journal of organic chemistry
22669327	20120714	Aluminum complexes of the redox-active [ONO] pincer ligand	Dalton transactions (Cambridge, England : 2003)
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
22443418	20120406	Synthesis and properties of cycloparaphenylene-2,5-pyridylidene: a nitrogen-containing carbon nanoring	Organic letters

Complexity:	306
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	245.862290
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	243.865240
Rotatable Bond Count:	0
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7