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4,4,4-Trifluoro-1-(3-methoxyphenyl)-1,3-butanedione

4,4,4-Trifluoro-1-(3-methoxyphenyl)-1,3-butanedione - CAS 57965-21-6

Catalog:	BB029885
Product Name:	4,4,4-Trifluoro-1-(3-methoxyphenyl)-1,3-butanedione
CAS:	57965-21-6
Synonyms:	4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione; 4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione

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Computed Properties

IUPAC Name:	4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione
Description:	4,4,4-Trifluoro-1-(3-methoxyphenyl)-1,3-butanedione (CAS# 57965-21-6) is a useful research chemical.
Molecular Weight:	246.18
Molecular Formula:	C11H9F3O3
Canonical SMILES:	COC1=CC=CC(=C1)C(=O)CC(=O)C(F)(F)F
InChI:	InChI=1S/C11H9F3O3/c1-17-8-4-2-3-7(5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChI Key:	DIZYLXQPKFYSGQ-UHFFFAOYSA-N
MDL:	MFCD03419769
LogP:	2.39940

Publication Number	Title	Priority Date
US-7998986-B2	Modulators of LXR	20011221
CA-2404545-A1	Aryl and heteroaryl sulfonates	20000330
CZ-20023257-A3	Arylsulfonates and heteroarylsulfonates, processes for their preparation, medicaments containing them and their use	20000330
EP-1278722-A1	Aryl and heteroaryl sulfonates	20000330
HU-0300265-A2	Aryl and heteroaryl sulfonates, a process for their preparation and their pharmaceutical use and pharmaceutical compositions containing them	20000330

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Carbonyl Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	299
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.05037863
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	246.05037863
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8