3-Hydroxy-5-(trifluoromethyl)phenylboronic Acid - CAS 957062-66-7

Catalog:	BB041814
Product Name:	3-Hydroxy-5-(trifluoromethyl)phenylboronic Acid
CAS:	957062-66-7
Synonyms:	[3-hydroxy-5-(trifluoromethyl)phenyl]boronic acid; [3-hydroxy-5-(trifluoromethyl)phenyl]boronic acid

Technical Data

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Computed Properties

IUPAC Name:	[3-hydroxy-5-(trifluoromethyl)phenyl]boronic acid
Description:	3-Hydroxy-5-(trifluoromethyl)phenylboronic Acid (CAS# 957062-66-7) is a useful research chemical.
Molecular Weight:	205.93
Molecular Formula:	C7H6F3O3B
Canonical SMILES:	B(C1=CC(=CC(=C1)O)C(F)(F)F)(O)O
InChI:	InChI=1S/C7H6BF3O3/c9-7(10,11)4-1-5(8(13)14)3-6(12)2-4/h1-3,12-14H
InChI Key:	KHBHZULNSZTOAL-UHFFFAOYSA-N
Boiling Point:	362.5 °C at 760 mmHg
Density:	1.5 g/cm³
MDL:	MFCD09878337
LogP:	0.09080

Publication Number	Title	Priority Date
CN-111601810-A	Inhibitors of indoleamine 2, 3-dioxygenase and/or tryptophan 2, 3-dioxygenase	20180115
US-2020405696-A1	Inhibitors of indoleamine 2,3-dioxygenase and/or tryptophan 2,3-dioxygenase	20180115
CN-111132961-A	Bisaryloxy derivatives as TTX-S blockers	20170831
TW-201920107-A	Biaryloxy derivative as TTX-S blocker	20170831
WO-2019045035-A1	BIARYLOXY DERIVATIVES AS TTX-S BLOCKERS	20170831

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Related Functional Groups

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GHS Hazard Statement:	H302 (50%): 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:	197
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.0362087
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	206.0362087
Rotatable Bond Count:	1
Topological Polar Surface Area:	60.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0