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{3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid

{3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid

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Molecular Formula:

C14H11BClF3O3

Molecular Weight:

330.495

CAS Number:

871126-25-9

Catalog Number:

871126-25-9

Product Information

Molecular Formula:

C14H11BClF3O3

Molecular Weight:

330.495

Description

{3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid is an innovative synthetic intermediate, mainly used in the research and development of various therapeutic drugs in the biomedical field.

Synonyms

3-((2'-Chloro-5'-(trifluoromethyl)phenoxy)methyl)phenylboronic acid; [3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]phenyl]boronic acid; (3-{[2-Chloro-5-(trifluoromethyl)phenoxy]methyl}phenyl)boronic acid; 3-((2'-Chloro-5'-(trifluoromethyl)pheno&; (3-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronicacid; 3-((2'-Chloro-5'-(trifluoromethyl)phenoxy)methyl)phenylboronic acid, >=95%

IUPAC Name

[3-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]phenyl]boronic acid

Canonical SMILES

B(C1=CC(=CC=C1)COC2=C(C=CC(=C2)C(F)(F)F)Cl)(O)O

InChI

InChI=1S/C14H11BClF3O3/c16-12-5-4-10(14(17,18)19)7-13(12)22-8-9-2-1-3-11(6-9)15(20)21/h1-7,20-21H,8H2

InChI Key

IRBNKOHBJCGIFU-UHFFFAOYSA-N

Melting Point

212-216 °C

Purity

≥95%

Safety Information

Hazards

H413

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

330.0441866 g/mol

Monoisotopic Mass

330.0441866 g/mol

Topological Polar Surface Area

49.7Å²

Heavy Atom Count

Formal Charge

Complexity

357

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
US-2012149693-A1	Therapeutic compounds	2009-05-05
US-2015315127-A1	Therapeutic compounds	2009-05-05
US-9024071-B2	Therapeutic compounds	2009-05-05

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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