CAS 3457-48-5 | 1,2-Di-p-tolylethane-1,2-dione | CAS Number 3457-48-5

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3457-48-5 | 1,2-Di-p-tolylethane-1,2-dione

CAS No: 3457-48-5 Catalog No: AG003KG0 MDL No:MFCD00008554

Product Description

Catalog Number:

AG003KG0

Chemical Name:

1,2-Di-p-tolylethane-1,2-dione

CAS Number:

3457-48-5

Molecular Formula:

C16H14O2

Molecular Weight:

238.2812

MDL Number:

MFCD00008554

IUPAC Name:

1,2-bis(4-methylphenyl)ethane-1,2-dione

InChI:

InChI=1S/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3

InChI Key:

BCWCEHMHCDCJAD-UHFFFAOYSA-N

SMILES:

O=C(C(=O)c1ccc(cc1)C)c1ccc(cc1)C

EC Number:

222-388-2

NSC Number:

22505

Properties

Complexity:

273

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

238.099g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

238.286g/mol

Monoisotopic Mass:

238.099g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.1

Literature

Title	Journal
Supramolecular control during triplet sensitized geometric isomerization of stilbenes encapsulated in a water soluble organic capsule.	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 20121101
Excited state chemistry of capsular assemblies in aqueous solution and on silica surfaces.	Langmuir : the ACS journal of surfaces and colloids 20120110
Comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure-activity relationship analysis.	Bioorganic & medicinal chemistry 20090101
(E)-1,2-Bis(4-methyl-phen-yl)ethane-1,2-dione.	Acta crystallographica. Section E, Structure reports online 20080801
Identification and characterization of novel benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.	Journal of medicinal chemistry 20050421