4-(Isopropylsulfonyl)phenylboronic Acid - CAS 850567-98-5

Catalog:	BB037432
Product Name:	4-(Isopropylsulfonyl)phenylboronic Acid
CAS:	850567-98-5
Synonyms:	(4-propan-2-ylsulfonylphenyl)boronic acid; (4-propan-2-ylsulfonylphenyl)boronic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	(4-propan-2-ylsulfonylphenyl)boronic acid
Description:	4-(Isopropylsulfonyl)phenylboronic Acid (CAS# 850567-98-5) is a useful research chemical.
Molecular Weight:	228.07
Molecular Formula:	C9H13O4SB
Canonical SMILES:	B(C1=CC=C(C=C1)S(=O)(=O)C(C)C)(O)O
InChI:	InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
InChI Key:	IGJLXIUSOMMUIV-UHFFFAOYSA-N
Boiling Point:	443.1 °C at 760 mmHg
Density:	1.29 g/cm³
Appearance:	Solid
MDL:	MFCD06659866
LogP:	0.62930

Publication Number	Title	Priority Date
CN-112694497-A	Preparation method of 4-isopropylsulfonyl phenylboronic acid	20201225
CN-111518058-A	Oxathiazine compound and application thereof	20200529
CN-111518058-B	Oxathiazine compound and application thereof	20200529
WO-2021063362-A1	Sulfo-substituted biaryl compound or salt thereof, preparation method therefor, and use thereof	20190930
CN-112851557-A	Sulfo-substituted biaryl compound or salt thereof, and preparation method and application thereof	20190930

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Related Functional Groups

Boronic Acids and Esters

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1-(2-Cyanoethyl)-1H-pyrazole-4-boronic Acid Pinacol Ester
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[1219956-23-6]
2,4-Diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
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2-Chloro-4-hydroxyphenylboronic Acid
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3,5-Dicarboxyphenylboronic Acid
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4-(3,5-Dimethyl-1-pyrazolyl)phenylboronic Acid Pinacol Ester

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:	286
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.0627602
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	228.0627602
Rotatable Bond Count:	3
Topological Polar Surface Area:	83 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0