4-Bromothiophenol - CAS 106-53-6

Catalog:	BB001889
Product Name:	4-Bromothiophenol
CAS:	106-53-6
Synonyms:	4-bromobenzenethiol

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Computed Properties

IUPAC Name:	4-bromobenzenethiol
Description:	4-Bromothiophenol (CAS# 106-53-6) is a reagent used in the synthesis of indolyl-3-ehtanone-α-thioethers which act as non-toxic antimalrial agents. These compounds show anti-malarial activity, with no toxicity to a HeLa cell line.
Molecular Weight:	189.07
Molecular Formula:	C6H5BrS
Canonical SMILES:	C1=CC(=CC=C1S)Br
InChI:	InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI Key:	FTBCOQFMQSTCQQ-UHFFFAOYSA-N
Boiling Point:	239 ℃
Melting Point:	71-76 ℃
Purity:	95 %
Density:	1.599 g/cm³
Appearance:	White to light yellow crystal powder
Storage:	Refrigerator
MDL:	MFCD00004845
LogP:	2.73780

Publication Number	Title	Priority Date
US-2021188890-A1	Selective valorization of biomass sugars	20191219
WO-2021127642-A1	Selective valorization of biomass sugars	20191219
US-2021189080-A1	Composition for forming hard coat, method for producing article having hard coat, hard coat, hard-coated article, and silane-modified alicyclic compound	20191212
US-2021155599-A1	Aromatic substituted alkane-core monomers and polymers thereof for volume bragg gratings	20191127
WO-2021108191-A1	Aromatic substituted alkane-core monomers and polymers thereof for volume bragg gratings	20191127

PMID	Publication Date	Title	Journal
21417368	20110419	Electrochemical and optical characterization of triarylamine functionalized gold nanoparticles	Langmuir : the ACS journal of surfaces and colloids
20527748	20100630	Formation and reactivity of chromium(V)-thiolato complexes: a model for the intracellular reactions of carcinogenic chromium(VI) with biological thiols	Journal of the American Chemical Society
15212508	20040630	Effect of halo substitution on the geometry of arenethiol films on Cu(111)	Journal of the American Chemical Society
15875860	20040413	Silver halide colloid precursors for the synthesis of monolayer-protected clusters	Langmuir : the ACS journal of surfaces and colloids
14704084	20040112	Solution structures of chromium(VI) complexes with glutathione and model thiols	Inorganic chemistry

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Related Functional Groups

Sulfur Compounds

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[16017-53-1]
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[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

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GHS Hazard Statement:	H301 (14.29%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	66.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.92953
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	187.92953
Rotatable Bond Count:	0
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2