3-Nitrophenylsulfur pentafluoride - CAS 2613-26-5

Catalog:	BB019144
Product Name:	3-Nitrophenylsulfur pentafluoride
CAS:	2613-26-5
Synonyms:	pentafluoro-(3-nitrophenyl)-lambda6-sulfane

Technical Data

Safety and Hazards

Patents

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Computed Properties

IUPAC Name:	pentafluoro-(3-nitrophenyl)-λ6-sulfane
Description:	3-Nitrophenylsulfur pentafluoride (CAS# 2613-26-5) is a useful research chemical.
Molecular Weight:	249.16
Molecular Formula:	C6H4F5NO2S
Canonical SMILES:	C1=CC(=CC(=C1)S(F)(F)(F)(F)F)[N+](=O)[O-]
InChI:	InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-2-5(4-6)12(13)14/h1-4H
InChI Key:	FSTNQYCPXJMFMT-UHFFFAOYSA-N
Boiling Point:	106 °C (2 torr)
Purity:	95 %
Density:	1.665 g/mL at 25 °C(lit.)
Appearance:	Colorless to tan liquid
MDL:	MFCD00221621
LogP:	4.77540

Publication Number	Title	Priority Date
WO-2021026479-A1	Small molecule inhibitors of s1p2 receptor and uses thereof	20190807
WO-2020019247-A1	Compounds as neurokinin-1 receptor antagonists and uses thereof	20180726
WO-2020020189-A1	Compounds as neurokinin-1 receptor antagonists and uses thereof	20180726
CN-111770914-A	Compounds as neurokinin-1 receptor antagonists and uses thereof	20180726
US-2020239416-A1	Compounds as neurokinin-1 receptor antagonists and uses thereof	20180726

PMID	Publication Date	Title	Journal
21545179	20110603	Preparation of SF5 aromatics by vicarious nucleophilic substitution reactions of nitro(pentafluorosulfanyl)benzenes with carbanions	The Journal of organic chemistry
21341714	20110318	S(N)Ar reactions of nitro-(pentafluorosulfanyl)benzenes to generate SF5 aryl ethers and sulfides	Organic letters

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Sulfur Compounds

[71996-48-0]
1-Methyl-2-[(phenylsulfonyl)methyl]benzene
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[72799-34-9]
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[1778-09-2]
4'-(Methylthio)acetophenone
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[1879-16-9]
4-Methoxythioanisole

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	282
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	248.98829035
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	248.98829035
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.2