4-Cyanophenylboronic Acid Pinacol Ester
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
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
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
229.1274089 g/mol
Monoisotopic Mass
229.1274089 g/mol
Topological Polar Surface Area
42.2Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
321
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
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 |
