2,3,4,5,6-Pentafluorothiophenol - CAS 771-62-0

Catalog:	BB035846
Product Name:	2,3,4,5,6-Pentafluorothiophenol
CAS:	771-62-0
Synonyms:	2,3,4,5,6-pentafluorobenzenethiol

Technical Data

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Computed Properties

IUPAC Name:	2,3,4,5,6-pentafluorobenzenethiol
Description:	2,3,4,5,6-Pentafluorothiophenol (CAS# 771-62-0) is an impurity of Imazethapyr (I268625) which is a herbicide that is used in biological studies to evaluate the effect on non-target vegetation within agroecosystems.
Molecular Weight:	200.13
Molecular Formula:	C6HF5S
Canonical SMILES:	C1(=C(C(=C(C(=C1F)F)S)F)F)F
InChI:	InChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChI Key:	UVAMFBJPMUMURT-UHFFFAOYSA-N
Boiling Point:	143 °C
Purity:	95 %
Density:	1.5 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00004828
LogP:	2.67080

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PMID	Publication Date	Title	Journal
22690878	20120710	Formation of highly ordered and orientated gold islands: effect of immersion time on the molecular adlayer structure of pentafluorobenzenethiols (PFBT) SAMs on Au(111)	Langmuir : the ACS journal of surfaces and colloids
21861447	20111003	Unprecedented luminescent heteropolynuclear aggregates with gold thiolates as building blocks	Inorganic chemistry
21760706	20110101	Low level determinations of methyl methanesulfonate and ethyl methanesulfonate impurities in emtricitabine active pharmaceutical ingredient by LC/MS/MS using electrospray ionization	Analytical chemistry insights
20552959	20100720	Comparison of a fluorinated aryl thiol self-assembled monolayer with its hydrogenated counterpart on polycrystalline Ag substrates	Langmuir : the ACS journal of surfaces and colloids
20189719	20100501	Two-dimensional ordering of pentafluorobenzenethiol self-assembled monolayers on Au(111) prepared by ambient-pressure vapor deposition	Ultramicroscopy

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	150
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.97191202
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	199.97191202
Rotatable Bond Count:	0
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6