3-Fluoro-4-(trifluoromethyl)phenylboronic Acid - CAS 864759-68-2

Catalog:	BB037951
Product Name:	3-Fluoro-4-(trifluoromethyl)phenylboronic Acid
CAS:	864759-68-2
Synonyms:	[3-fluoro-4-(trifluoromethyl)phenyl]boronic acid; [3-fluoro-4-(trifluoromethyl)phenyl]boronic acid

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Computed Properties

IUPAC Name:	[3-fluoro-4-(trifluoromethyl)phenyl]boronic acid
Description:	3-Fluoro-4-(trifluoromethyl)phenylboronic Acid (CAS# 864759-68-2) is a useful research chemical.
Molecular Weight:	207.92
Molecular Formula:	C7H5F4O2B
Canonical SMILES:	B(C1=CC(=C(C=C1)C(F)(F)F)F)(O)O
InChI:	InChI=1S/C7H5BF4O2/c9-6-3-4(8(13)14)1-2-5(6)7(10,11)12/h1-3,13-14H
InChI Key:	OPDBJTGUPJBGII-UHFFFAOYSA-N
Boiling Point:	269.8 °C at 760 mmHg
Density:	1.44 g/cm³
MDL:	MFCD08706261
LogP:	0.52430

Publication Number	Title	Priority Date
WO-2021130638-A1	Diacylglycerol kinase modulating compounds	20191224
WO-2020206308-A1	Selective inhibitors of protein arginine methyltransferase 5	20190405
WO-2020088442-A1	Trifluoromethyl-substituted sulfonamide as bcl-2-selective inhibitor	20181029
CN-112888687-A	Trifluoromethyl substituted sulfonamide selective BCL-2 inhibitors	20181029
EP-3858832-A1	Trifluoromethyl-substituted sulfonamide as bcl-2-selective inhibitor	20181029

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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:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.0318722
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	208.0318722
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0