2-Bromo-4-(methylsulfonyl)aniline - CAS 57946-90-4

Catalog:	BB029873
Product Name:	2-Bromo-4-(methylsulfonyl)aniline
CAS:	57946-90-4
Synonyms:	2-bromo-4-methylsulfonylaniline; 2-bromo-4-methylsulfonylaniline

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-4-methylsulfonylaniline
Description:	2-Bromo-4-(methylsulfonyl)aniline (CAS# 57946-90-4 ) is a useful research chemical.
Molecular Weight:	250.11
Molecular Formula:	C7H8BrNO2S
Canonical SMILES:	CS(=O)(=O)C1=CC(=C(C=C1)N)Br
InChI:	InChI=1S/C7H8BrNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
InChI Key:	BZKULEPZXDVWPQ-UHFFFAOYSA-N

Publication Number	Title	Priority Date
WO-2019040380-A1	BENZOSULFONYL COMPOUNDS	20170821
US-10172856-B2	2,4-diaminopyrimidine derivatives as histamine H4 modulators	20170406
US-2018289706-A1	2,4-diaminopyrimidine derivatives as histamine h4 modulators	20170406
WO-2018187652-A1	2,4-diaminopyrimidine derivatives as histamine h4 modulators	20170406
AU-2017209935-A1	New substituted cyanoindoline derivatives as NIK inhibitors	20160122

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Related Functional Groups

Sulfur Compounds

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[1005626-64-1]
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[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	247
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	248.94591
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	248.94591
Rotatable Bond Count:	1
Topological Polar Surface Area:	68.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2