8-Fluorochroman-4-one - CAS 111141-00-5

Catalog:	BB002722
Product Name:	8-Fluorochroman-4-one
CAS:	111141-00-5
Synonyms:	8-fluoro-3,4-dihydro-2H-1-benzopyran-4-one; 8-fluoro-2,3-dihydrochromen-4-one

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Computed Properties

IUPAC Name:	8-fluoro-2,3-dihydrochromen-4-one
Description:	8-Fluorochroman-4-one (CAS# 111141-00-5) is a useful research chemical.
Molecular Weight:	166.15
Molecular Formula:	C9H7FO2
Canonical SMILES:	C1COC2=C(C1=O)C=CC=C2F
InChI:	InChI=1S/C9H7FO2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2
InChI Key:	FKDMFDMYQZIZMI-UHFFFAOYSA-N
Boiling Point:	280 °C at 760 mmHg
Density:	1.297 g/cm³
MDL:	MFCD09744011
LogP:	1.79090

Publication Number	Title	Priority Date
WO-2017222083-A1	Novel compounds	20160623
AU-2015362790-A1	Geminal substituted quinuclidine amide compounds as agonists of alpha-7 nicotinic acetylcholine receptors	20141216
CA-2971413-A1	Geminal substituted quinuclidine amide compounds as agonists of alpha-7 nicotinic acetylcholine receptors	20141216
EP-3233087-A1	Geminal substituted quinuclidine amide compounds as agonists of alpha-7 nicotinic acetylcholine receptors	20141216
EP-3233087-B1	Geminal substituted quinuclidine amide compounds as agonists of alpha-7 nicotinic acetylcholine receptors	20141216

PMID	Publication Date	Title	Journal
21522632	20101215	3-(2-Fluoro-phen-oxy)propanoic acid	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.04300762
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	166.04300762
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5