3-(Trifluoromethyl)pyridine-4-boronic Acid - CAS 1204334-17-7

Catalog:	BB004869
Product Name:	3-(Trifluoromethyl)pyridine-4-boronic Acid
CAS:	1204334-17-7
Synonyms:	[3-(trifluoromethyl)-4-pyridinyl]boronic acid; [3-(trifluoromethyl)pyridin-4-yl]boronic acid

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Computed Properties

IUPAC Name:	[3-(trifluoromethyl)pyridin-4-yl]boronic acid
Description:	3-(Trifluoromethyl)pyridine-4-boronic Acid (CAS# 1204334-17-7) is a useful research chemical.
Molecular Weight:	190.92
Molecular Formula:	C6H5F3NO2B
Canonical SMILES:	B(C1=C(C=NC=C1)C(F)(F)F)(O)O
InChI:	InChI=1S/C6H5BF3NO2/c8-6(9,10)4-3-11-2-1-5(4)7(12)13/h1-3,12-13H
InChI Key:	NKKURWXTOIKLEF-UHFFFAOYSA-N
LogP:	-0.21980

Publication Number	Title	Priority Date
WO-2020086857-A1	Wdr5 inhibitors and modulators	20181024
EP-3870173-A1	Wdr5 inhibitors and modulators	20181024
WO-2019244049-A1	Cyanotriazole compounds and uses thereof	20180619
AU-2019291490-A1	Cyanotriazole compounds and uses thereof	20180619
CN-112313217-A	Cyanotriazole compounds and use thereof	20180619

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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:	176
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.0365431
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	191.0365431
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0