3-(N,N-Dimethylsulfamoyl)phenylboronic Acid - CAS 871329-59-8

Catalog:	BB038286
Product Name:	3-(N,N-Dimethylsulfamoyl)phenylboronic Acid
CAS:	871329-59-8
Synonyms:	[3-(dimethylsulfamoyl)phenyl]boronic acid; [3-(dimethylsulfamoyl)phenyl]boronic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	[3-(dimethylsulfamoyl)phenyl]boronic acid
Description:	3-(N,N-Dimethylsulfamoyl)phenylboronic Acid (CAS# 871329-59-8) is a useful research chemical.
Molecular Weight:	229.06
Molecular Formula:	C8H12NO4SB
Canonical SMILES:	B(C1=CC(=CC=C1)S(=O)(=O)N(C)C)(O)O
InChI:	InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3
InChI Key:	SGERXKCDWJPIOS-UHFFFAOYSA-N
Boiling Point:	435.6 °C at 760 mmHg
Density:	1.37 g/cm³
Appearance:	Solid
MDL:	MFCD07363747
LogP:	-0.30250

Publication Number	Title	Priority Date
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CN-113330001-A	3, 3-difluoroallylamine or salt thereof and pharmaceutical composition containing same	20181214
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US-2021101872-A1	C-abl tyrosine kinase inhibitory compound embodiments and methods of making and using the same	20180309

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Related Functional Groups

Boronic Acids and Esters

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	298
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.0580092
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	229.0580092
Rotatable Bond Count:	3
Topological Polar Surface Area:	86.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0