2-Fluoro-4-(methylsulfonyl)phenylboronic Acid - CAS 957060-85-4

Catalog:	BB041812
Product Name:	2-Fluoro-4-(methylsulfonyl)phenylboronic Acid
CAS:	957060-85-4
Synonyms:	(2-fluoro-4-methylsulfonylphenyl)boronic acid; (2-fluoro-4-methylsulfonylphenyl)boronic acid

Technical Data

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Computed Properties

IUPAC Name:	(2-fluoro-4-methylsulfonylphenyl)boronic acid
Description:	2-Fluoro-4-(methylsulfonyl)phenylboronic Acid (CAS# 957060-85-4) is a useful research chemical.
Molecular Weight:	218.01
Molecular Formula:	C7H8FO4SB
Canonical SMILES:	B(C1=C(C=C(C=C1)S(=O)(=O)C)F)(O)O
InChI:	InChI=1S/C7H8BFO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3
InChI Key:	VTSHDQJNJIIHGS-UHFFFAOYSA-N
Boiling Point:	445.9 °C at 760 mmHg
Density:	1.47 g/cm³
MDL:	MFCD09027248
LogP:	-0.01020

Publication Number	Title	Priority Date
US-2020345699-A1	Hiv protease inhibitors	20190417
WO-2020214716-A1	2-imino-5-oxo-imidazolidine inhibitors of hiv protease	20190417
CA-2886139-A1	Comt inhibitors	20121227
EP-2938600-A1	Comt inhibitors	20121227
EP-2938600-B1	Comt inhibitors	20121227

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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:	287
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.0220382
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	218.0220382
Rotatable Bond Count:	2
Topological Polar Surface Area:	83 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0