4-Cyanophenylboronic Acid Pinacol Ester

Name: 4-Cyanophenylboronic Acid Pinacol Ester
Brand: BOC Sciences
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Molecular Formula:

C13H16NO2B

Molecular Weight:

229.08

CAS Number:

171364-82-2

Catalog Number:

171364-82-2

Product Information

Molecular Formula:

C13H16NO2B

Molecular Weight:

229.08

Description

4-Cyanophenylboronic Acid Pinacol Ester (CAS# 171364-82-2) is used to prepare arylparacyclophanes via Suzuki aryl cross-coupling of bromoparacyclophane with arylboronic acid and arylboronates. It's also used to prepare tyrosine-modified analogs of α4β7 integrin inhibitor biotin-R8ERY.

Synonyms

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

IUPAC Name

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3

InChI Key

HOPDTPGXBZCBNP-UHFFFAOYSA-N

Boiling Point

345.8 °C at 760 mmHg

Melting Point

95-99 °C (lit.)

Purity

97 %

Density

1.06 g/cm³

Appearance

Powder

LogP

1.85748

Safety Information

Hazards

H315-H319-H335

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

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

229.1274089 g/mol

Monoisotopic Mass

229.1274089 g/mol

Topological Polar Surface Area

42.2Å²

Heavy Atom Count

Formal Charge

Complexity

321

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
EP-3943492-A1	Tadf materials comprising 4-(3-(2-(10h-phenoxazin-10-yl)pyridin-5-yl)-9h-carbazol-9-yl)benzonitrile derivatives and related compounds for use in oleds	2020-07-24
KR-20210147923-A	5-membered heteroaryl comprising one or more N derivatives and pharmaceutical composition for use in preventing or treating mental illness containing the same as an active ingredient	2020-05-29
WO-2021241982-A1	5-membered heteroaryl derivative containing at least one n, and pharmaceutical composition for preventing or treating mental disorders, containing same as active ingredient	2020-05-29
CN-111253285-A	High fluorescence quantum efficiency material based on terphenyl derivative and preparation method thereof	2020-02-22
KR-20210076428-A	Compound, Organic EL Device and Display Device	2019-12-16
TW-202124391-A	Compound, organic el device and display device	2019-12-16
WO-2021125622-A1	Compound, organic electroluminescent element, and display device	2019-12-16
KR-102341067-B1	Compound, Organic EL Device and Display Device	2019-12-16
EP-3764434-A1	Elimination of voltage-delays and stabilisation of impedance through electrolyte additives in alkaline metal chemical cells	2019-07-10
US-2020399540-A1	Brominated flame-retardant tetrazines	2019-06-19

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This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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