3,5-Bis(trifluoromethyl)phenylboronic Acid

Inquiry

Molecular Formula:

C8H5F6O2B

Molecular Weight:

257.93

CAS Number:

73852-19-4

Catalog Number:

73852-19-4

Product Information

Molecular Formula:

C8H5F6O2B

Molecular Weight:

257.93

Description

Reactant involved in the synthesis of: Methylene-arylbutenones via carbonylative arylation of allenols; 4-aminoquinoline analogs via Ullman / Suzuki / Negishi coupling; Primary amino acid derivatives with anticonvulsant activity; Alkyl arylcarbamates via Cu-catalyzed coupling with potassium cyanate; Aryl-substituted succinimides and cyclic ketones by asymmetric conjugate addition; Axially chiral dicarboxylic acids for asymmetric Mannich-type reactions.

Synonyms

[3,5-bis(trifluoromethyl)phenyl]boronic acid; [3,5-bis(trifluoromethyl)phenyl]boronic acid

IUPAC Name

[3,5-bis(trifluoromethyl)phenyl]boronic acid

Canonical SMILES

B(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(O)O

InChI

InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h1-3,16-17H

InChI Key

BPTABBGLHGBJQR-UHFFFAOYSA-N

Boiling Point

128.685 °C at 760 mmHg

Melting Point

217-220 °C (lit.)

Flash Point

Not applicable

Purity

≥ 95 %

Density

1.128 g/cm³

LogP

1.40400

Safety Information

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

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

258.0286785 g/mol

Monoisotopic Mass

258.0286785 g/mol

Topological Polar Surface Area

40.5Å²

Heavy Atom Count

Formal Charge

Complexity

242

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
CN-113527066-A	Chiral spiro compound and preparation method and application thereof	2021-06-10
CN-113072549-A	Method for synthesizing tetrahydroberberine and derivatives thereof	2021-03-26
CN-113045435-A	Perylene-containing compound with A-D-A structure and preparation method and application thereof	2021-03-15
CN-112920221-A	Chiral phosphoric acid with spiro-bis-dihydrobenzothiole skeleton and preparation method and application thereof	2021-01-26
CN-113769778-A	Chiral 3-amino-4-aryl pyridine nitrogen-oxygen catalyst and application thereof in tetrazole hemiacetal amine ester reaction	2021-01-06
CN-112687878-A	Electrochemical device and electronic device	2020-12-25
CN-112679477-A	Preparation method of celecoxib and intermediate thereof	2020-12-17
CN-112679477-B	Preparation method of celecoxib and intermediate thereof	2020-12-17
CN-112574216-A	Compound, preparation method thereof and application thereof in preparing anti-cancer drugs	2020-12-16
CN-112574216-B	Compound, preparation method thereof and application thereof in preparing anti-cancer drugs	2020-12-16

Literatures

PMID	Publication Date	Title	Journal
18665291	2008-08-21	Boron-based rotaxanes by multicomponent self-assembly	Chemical communications (Cambridge, England)
17665898	2007-08-23	Quantitative structure-activity relationship studies of [(biphenyloxy)propyl]isoxazole derivatives. Inhibitors of human rhinovirus 2 replication	Journal of medicinal chemistry
16562909	2006-03-30	4,5,6,7-Tetrachlorobenzo[d][1,3,2]dioxaborol- 2-ol as an effective catalyst for the amide condensation of sterically demanding carboxylic acids	Organic letters

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