Bis(4-chlorophenyl)ethanedione - CAS 3457-46-3

Name: Bis(4-chlorophenyl)ethanedione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB022185
Product Name:	Bis(4-chlorophenyl)ethanedione
CAS:	3457-46-3
Synonyms:	1,2-bis(4-chlorophenyl)ethane-1,2-dione; 1,2-bis(4-chlorophenyl)ethane-1,2-dione

Technical Data

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Computed Properties

IUPAC Name:	1,2-bis(4-chlorophenyl)ethane-1,2-dione
Description:	Bis(4-chlorophenyl)ethanedione (CAS# 3457-46-3) is a useful research chemical.
Molecular Weight:	279.12
Molecular Formula:	C14H8Cl2O2
Canonical SMILES:	C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)Cl)Cl
InChI:	InChI=1S/C14H8Cl2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChI Key:	XMAWUPHYEABFDR-UHFFFAOYSA-N
Boiling Point:	427.3 °C at 760 mmHg
Density:	1.366 g/cm³
MDL:	MFCD00018685
LogP:	4.05900

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1431966-64-1]C10H17ClN2O2S
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[957292-12-5]C8H10N2O2
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

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

Publication Number	Title	Priority Date
CN-113288817-A	Dental material based on a cyclizable, polymerizable cross-linking agent	20200205
EP-3861976-A1	Dental materials based on cyclopolymerisable cross-linking agents	20200205
US-2021236388-A1	Dental Materials Based On Cyclopolymerizable Crosslinkers	20200205
EP-3854374-A1	Aesthetic dental filling material with high curing depth	20200124
WO-2021148667-A1	Aesthetic dental filling material having high curing depth	20200124

PMID	Publication Date	Title	Journal
19062296	20090101	Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis	Bioorganic & medicinal chemistry
15828829	20050421	Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases	Journal of medicinal chemistry

Complexity:	282
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	277.9901349
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	277.9901349
Rotatable Bond Count:	3
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6