4-Nitrothioanisole - CAS 701-57-5

Catalog:	BB034086
Product Name:	4-Nitrothioanisole
CAS:	701-57-5
Synonyms:	1-methylsulfanyl-4-nitrobenzene

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Computed Properties

IUPAC Name:	1-methylsulfanyl-4-nitrobenzene
Description:	4-Nitrothioanisole (CAS# 701-57-5) is a useful research chemical.
Molecular Weight:	169.20
Molecular Formula:	C7H7NO2S
Canonical SMILES:	CSC1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChI Key:	NEZGPRYOJVPJKL-UHFFFAOYSA-N
Boiling Point:	140 °C / 2 mmHg
Purity:	98 %
Density:	1.27 g/cm³
MDL:	MFCD00010868
LogP:	2.83990

Publication Number	Title	Priority Date
WO-2021050992-A1	Usp30 inhibitors and uses thereof	20190911
CN-109970607-A	A method of no metal heterogeneous catalysis photocatalysis sulfide oxidation prepares sulfoxide	20190415
CN-109970607-B	Method for preparing sulfoxide by catalyzing thioether oxidation through metal-free heterogeneous catalyst	20190415
CN-109705002-B	Method for synthesizing sulfolane compound through photocatalysis	20181218
EP-3486317-A1	Enantionselective enzymatic sulfoxidation of chiral arylsufides	20171116

PMID	Publication Date	Title	Journal
18524602	20080701	Unsymmetric aryl-alkyl disulfide growth inhibitors of methicillin-resistant Staphylococcus aureus and Bacillus anthracis	Bioorganic & medicinal chemistry
18264577	20080221	Kinetic studies on the oxidation of aryl methyl sulfides and sulfoxides by dimethyldioxirane; absolute rate constants and activation parameters for 4-nitrophenyl methyl sulfide and sulfoxide	Organic & biomolecular chemistry
15827982	20050606	Borate-catalyzed reactions of hydrogen peroxide: kinetics and mechanism of the oxidation of organic sulfides by peroxoborates	Chemistry (Weinheim an der Bergstrasse, Germany)

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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+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.01974964
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	169.01974964
Rotatable Bond Count:	1
Topological Polar Surface Area:	71.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4