CAS 495-71-6 | 1,4-Diphenylbutane-1,4-dione | CAS Number 495-71-6

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495-71-6 | 1,4-Diphenylbutane-1,4-dione

CAS No: 495-71-6 Catalog No: AG0032KM MDL No:MFCD00037818

Product Description

Catalog Number:

AG0032KM

Chemical Name:

1,4-Diphenylbutane-1,4-dione

CAS Number:

495-71-6

Molecular Formula:

C16H14O2

Molecular Weight:

238.2812

MDL Number:

MFCD00037818

IUPAC Name:

1,4-diphenylbutane-1,4-dione

InChI:

InChI=1S/C16H14O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key:

OSWWFLDIIGGSJV-UHFFFAOYSA-N

SMILES:

O=C(c1ccccc1)CCC(=O)c1ccccc1

NSC Number:

402168

Properties

Complexity:

254

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:

2.9

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
1,4-Diphenyl-butane-1,4-dione.	Acta crystallographica. Section E, Structure reports online 20081201
A radical-anion chain mechanism initiated by dissociative electron transfer to a bicyclic endoperoxide: insight into the fragmentation chemistry of neutral biradicals and distonic radical anions.	Chemistry (Weinheim an der Bergstrasse, Germany) 20080101