4-Bromobenzenesulfonic acid monohydrate - CAS 79326-93-5

Catalog:	BB036329
Product Name:	4-Bromobenzenesulfonic acid monohydrate
CAS:	79326-93-5
Synonyms:	Benzenesulfonic acid, 4-bromo-, hydrate (1:1); Benzenesulfonic acid, 4-bromo-, monohydrate

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Computed Properties

Related CAS:	138-36-3 (anhydrous)
IUPAC Name:	4-bromobenzenesulfonic acid;hydrate
Molecular Weight:	255.09
Molecular Formula:	C6H7BrO4S
Canonical SMILES:	C1=CC(=CC=C1S(=O)(=O)O)Br.O
InChI:	InChI=1S/C6H5BrO3S.H2O/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);1H2
InChI Key:	JHULXEZFSDUIRI-UHFFFAOYSA-N
Melting Point:	90-93°C
Purity:	≥95%
Appearance:	Solid
Storage:	Store at 2-8°C
MDL:	MFCD03427177
LogP:	2.77660

Publication Number	Title	Priority Date
WO-2020244754-A1	Method and sensor for detection of triacetone triperoxide (tatp), diacetone diperoxide (dadp), hexamethylene triperoxide diamine (hmtd) and hydrogen peroxide	20190605
WO-2019089540-A1	Hydrophobic arenesulfonate salts	20171030
EP-3703686-A1	Hydrophobic arenesulfonate salts	20171030
US-2020323986-A1	Hydrophobic arenesulfonate salts	20171030
WO-2017024968-A1	Vinyl compounds as fgfr and vegfr inhibitors	20150807

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Related Functional Groups

Sulfur Compounds

[6633-90-5]
1,4-Butanedithiol diacetate
[874-87-3]
4-(Methylthio)benzyl chloride
[832739-73-8]
4-(3,5-Dichlorophenyl)pyrimidine-2-thiol
[16017-53-1]
1-(4-Chloro-benzenesulfonyl)-piperazine
[162515-68-6]
1-(Mercaptomethyl)cyclopropaneacetic Acid
[13206-50-3]
2-Isopropyl-5,5-dimethylthiazolidine-4-carbonitrile

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	211
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	253.92484
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	253.92484
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0