3-(Difluoromethyl)phenylboronic Acid - CAS 854690-87-2

Catalog:	BB037623
Product Name:	3-(Difluoromethyl)phenylboronic Acid
CAS:	854690-87-2
Synonyms:	[3-(difluoromethyl)phenyl]boronic acid; [3-(difluoromethyl)phenyl]boronic acid

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Computed Properties

IUPAC Name:	[3-(difluoromethyl)phenyl]boronic acid
Description:	3-(Difluoromethyl)phenylboronic Acid (CAS# 854690-87-2) is a useful research chemical.
Molecular Weight:	171.94
Molecular Formula:	C7H7F2O2B
Canonical SMILES:	B(C1=CC(=CC=C1)C(F)F)(O)O
InChI:	InChI=1S/C7H7BF2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7,11-12H
InChI Key:	MYJVGNXKXAYCTH-UHFFFAOYSA-N
Boiling Point:	297.4 °C at 760 mmHg
Density:	1.27 g/cm³
LogP:	0.30400

Publication Number	Title	Priority Date
WO-2021178780-A1	Indazoles and azaindazoles as lrrk2 inhibitors	20200306
WO-2021064571-A1	N-substituted-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl derivatives as inhibitors of the human immunodeficiency virus replication	20191001
US-2020392130-A1	SUBSTITUTED PYRAZOLO[4,3-b]PYRIDINES AND THEIR USE AS GLUN2B RECEPTOR MODULATORS	20190614
US-2020392154-A1	Pyridine carbamates and their use as glun2b receptor modulators	20190614
WO-2020249785-A1	Substituted heteroaromatic pyrazolo-pyridines and their use as glun2b receptor modulators	20190614

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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:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0507160
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	172.0507160
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0