2-(Bromomethyl)phenylboronic Acid Pinacol Ester

Inquiry

Molecular Formula:

C13H18BrO2B

Molecular Weight:

297.00

CAS Number:

377780-72-8

Catalog Number:

377780-72-8

Product Information

Molecular Formula:

C13H18BrO2B

Molecular Weight:

297.00

Description

2-(Bromomethyl)phenylboronic Acid Pinacol Ester (CAS# 377780-72-8) is an intermediate used to prepare [(fluorophenylcarbamoyl)pyridinylsulfanylmethyl]phenylboronic acid and noncompetitive boronic acid antagonist of CXCR1 and CXCR2.

Synonyms

2-[2-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[2-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

IUPAC Name

2-[2-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CBr

InChI

InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15/h5-8H,9H2,1-4H3

InChI Key

ROIXSNLOYHDYBP-UHFFFAOYSA-N

Boiling Point

360.6 °C at 760 mmHg

Melting Point

82-86 °C

Flash Point

Not applicable

Purity

95 %

Density

1.26 g/cm³

Appearance

Solid

LogP

2.88070

Safety Information

Hazards

H315 - H319 - H335

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

296.05832 g/mol

Monoisotopic Mass

296.05832 g/mol

Topological Polar Surface Area

18.5Å²

Heavy Atom Count

Formal Charge

Complexity

265

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-112480025-A	Compound with aggregation-induced emission function and preparation method and application thereof	2020-12-11
KR-20210094893-A	A novel organic fluorescence compound and a device comprising the same	2020-01-22
WO-2020002587-A1	Compounds	2018-06-28
AU-2019294533-A1	Compounds	2018-06-28
TW-202012379-A	Chemical compound	2018-06-28
EP-3813813-A1	Compounds	2018-06-28
JP-2021528454-A	Compound	2018-06-28
US-2021213004-A1	Compounds	2018-06-28
WO-2019131922-A1	Aryloxy compound	2017-12-27
EP-3110827-A1	Method of detecting peroxynitrite using a complex of a saccharide and an arylboronate-based! fluorescent probe	2014-02-27

Literatures

PMID	Publication Date	Title	Journal
1732	1975-05-01	[Isolation and study of levansaccharase of Acetobacter subyoxydans L-1]	Prikladnaia biokhimiia i mikrobiologiia

The molarity calculator equation

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

Mass

Concentration

Volume

Molecular Weight *

Calculate

The dilution calculator equation

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

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)