2,6-Bis(trifluoromethyl)phenylboronic Acid - CAS 681812-07-7

Catalog:	BB033490
Product Name:	2,6-Bis(trifluoromethyl)phenylboronic Acid
CAS:	681812-07-7
Synonyms:	[2,6-bis(trifluoromethyl)phenyl]boronic acid; [2,6-bis(trifluoromethyl)phenyl]boronic acid

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Computed Properties

IUPAC Name:	[2,6-bis(trifluoromethyl)phenyl]boronic acid
Description:	2,6-Bis(trifluoromethyl)phenylboronic Acid (CAS# 681812-07-7) is a useful research chemical.
Molecular Weight:	257.93
Molecular Formula:	C8H5F6O2B
Canonical SMILES:	B(C1=C(C=CC=C1C(F)(F)F)C(F)(F)F)(O)O
InChI:	InChI=1S/C8H5BF6O2/c10-7(11,12)4-2-1-3-5(8(13,14)15)6(4)9(16)17/h1-3,16-17H
InChI Key:	WAMPGNNEOZGBHR-UHFFFAOYSA-N
Boiling Point:	258.3 °C at 760 mmHg
Density:	1.5 g/cm³
Appearance:	Solid
MDL:	MFCD04039321
LogP:	1.40400

Publication Number	Title	Priority Date
CN-108658826-B	Method for preparing vildagliptin	20180602
CN-108503571-B	Synthetic method of vildagliptin	20180602
US-10548856-B2	Compounds and methods for modulating serotonin receptors in the periphery	20150519
US-2018125798-A1	Compounds and Methods for Modulating Serotonin Receptors in the Periphery	20150519
US-2017081273-A1	Serotonin Receptor-Targeting Compounds and Methods	20140519

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Related Functional Groups

Boronic Acids and Esters

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	258.0286785
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	258.0286785
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0