6-Fluoro-4-hydroxycoumarin - CAS 1994-13-4

Catalog:	BB015398
Product Name:	6-Fluoro-4-hydroxycoumarin
CAS:	1994-13-4
Synonyms:	6-fluoro-4-hydroxy-1-benzopyran-2-one; 6-fluoro-4-hydroxychromen-2-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	6-fluoro-4-hydroxychromen-2-one
Description:	6-Fluoro-4-hydroxycoumarin (CAS# 1994-13-4) is a useful research chemical.
Molecular Weight:	180.13
Molecular Formula:	C9H5FO3
Canonical SMILES:	C1=CC2=C(C=C1F)C(=CC(=O)O2)O
InChI:	InChI=1S/C9H5FO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
InChI Key:	JCOYNGQUPPGRNB-UHFFFAOYSA-N
Boiling Point:	292.1 °C at 760 mmHg
Density:	1.549 g/cm³
MDL:	MFCD03094006
LogP:	1.63770

Publication Number	Title	Priority Date
US-2020147039-A1	Compounds useful in inhibiting human trefoil factor 3	20170605
KR-101841834-B1	Novel synthetic method of chromenopyridinone compounds	20160630
KR-20180003668-A	Novel synthetic method of chromenopyridinone compounds	20160630
AU-2017276626-A1	New antibacterial compounds	20160608
AU-2017276627-A1	New antibacterial compounds	20160608

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GHS Hazard Statement:	H302 (33.33%): 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:	262
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.02227218
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.02227218
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4