5-(2-Chlorophenyl)cyclohexane-1,3-dione - CAS 55579-68-5

Catalog:	BB029094
Product Name:	5-(2-Chlorophenyl)cyclohexane-1,3-dione
CAS:	55579-68-5
Synonyms:	5-(2-chlorophenyl)cyclohexane-1,3-dione; 5-(2-chlorophenyl)cyclohexane-1,3-dione

Technical Data

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Computed Properties

IUPAC Name:	5-(2-chlorophenyl)cyclohexane-1,3-dione
Description:	5-(2-Chlorophenyl)cyclohexane-1,3-dione (CAS# 55579-68-5) is a useful research chemical.
Molecular Weight:	222.67
Molecular Formula:	C12H11ClO2
Canonical SMILES:	C1C(CC(=O)CC1=O)C2=CC=CC=C2Cl
InChI:	InChI=1S/C12H11ClO2/c13-12-4-2-1-3-11(12)8-5-9(14)7-10(15)6-8/h1-4,8H,5-7H2
InChI Key:	BPFBAVBCEHCMFU-UHFFFAOYSA-N
Boiling Point:	367.6 °C at 760 mmHg
Density:	1.268 g/cm³
MDL:	MFCD02067868
LogP:	2.74570

Publication Number	Title	Priority Date
WO-2015101928-A1	Fused thiophene and thiazole derivatives as ror gamma modulators	20131231
CA-2390921-A1	Process for the production of optically active cyclic enaminone derivative	19991110
EP-1229019-A1	Process for the production of optically active cyclic enaminone derivatives	19991110
JP-2001199906-A	Method for producing optically active cyclic enaminone derivatives	19991110
WO-0134557-A1	Process for the production of optically active cyclic enaminone derivatives	19991110

PMID	Publication Date	Title	Journal
22189273	20120115	Cyclohexane 1,3-diones and their inhibition of mutant SOD1-dependent protein aggregation and toxicity in PC12 cells	Bioorganic & medicinal chemistry

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Complexity:	259
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.0447573
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.0447573
Rotatable Bond Count:	1
Topological Polar Surface Area:	34.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2