CAS 21854-95-5 | 1,2-Bis(2-chlorophenyl)ethane-1,2-dione | CAS Number 21854-95-5

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21854-95-5 | 1,2-Bis(2-chlorophenyl)ethane-1,2-dione

CAS No: 21854-95-5 Catalog No: AG003FAG MDL No:

Product Description

Catalog Number:

AG003FAG

Chemical Name:

1,2-Bis(2-chlorophenyl)ethane-1,2-dione

CAS Number:

21854-95-5

Molecular Formula:

C14H8Cl2O2

Molecular Weight:

279.1181

IUPAC Name:

1,2-bis(2-chlorophenyl)ethane-1,2-dione

InChI:

InChI=1S/C14H8Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8H

InChI Key:

VOSNNSVWVJFJCR-UHFFFAOYSA-N

SMILES:

Clc1ccccc1C(=O)C(=O)c1ccccc1Cl

NSC Number:

114829

Properties

Complexity:

298

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

277.99g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

279.116g/mol

Monoisotopic Mass:

277.99g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.2

Literature

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