Methyl 3-(3-Fluorophenyl)-3-oxopropanoate - CAS 260246-17-1

Catalog:	BB019105
Product Name:	Methyl 3-(3-Fluorophenyl)-3-oxopropanoate
CAS:	260246-17-1
Synonyms:	3-(3-fluorophenyl)-3-oxopropanoic acid methyl ester; methyl 3-(3-fluorophenyl)-3-oxopropanoate

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Computed Properties

IUPAC Name:	methyl 3-(3-fluorophenyl)-3-oxopropanoate
Description:	Methyl 3-(3-Fluorophenyl)-3-oxopropanoate (CAS# 260246-17-1 ) is a useful research chemical.
Molecular Weight:	196.18
Molecular Formula:	C10H9FO3
Canonical SMILES:	COC(=O)CC(=O)C1=CC(=CC=C1)F
InChI:	InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3
InChI Key:	SMVCLVGDGBKTMN-UHFFFAOYSA-N
LogP:	1.57150

Publication Number	Title	Priority Date
CA-2729985-A1	Thiazolidine compounds as orexin receptor antagonists	20080707
US-2011105491-A1	Thiazolidine compounds as orexin receptor antagonists	20080707
WO-2010004507-A1	Thiazolidine compounds as orexin receptor antagonists	20080707
WO-2007011759-A2	Inhibitors of mitotic kinesin	20050715
DE-60003859-T2	Baccatin derivatives and process for their preparation	19990216

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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:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.05357231
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	196.05357231
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7