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

C₁₃H₁₆BNO₂CAS 171364-82-2229.09 g/mol

Open in Covalent MOL file

Boronic ester Nitrile

Properties

Molecular formula: C₁₃H₁₆BNO₂
Molar mass: 229.09 g/mol
Exact mass: 229.1274 Da
Melting point: 94–95 °C
logP: 1.86Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed14.9% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

171364-82-2

SMILES

CC1(C)OB(c2ccc(C#N)cc2)OC1(C)C

InChIKey

HOPDTPGXBZCBNP-UHFFFAOYSA-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

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Names and synonyms

5 names

Benzonitrile, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
2-(4-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4,4,5,5-Tetramethyl-2-(4-cyanophenyl)-1,3,2-dioxaborolane
4-(Cyanophenyl)boronic acid pinacol ester
1,1,2,2-Tetramethyldimethylene (4-cyanophenyl)boronate

Work with 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-167 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-860 % similar Phenylboronic acid pinacol ester24388-23-660 % similar 5-Cyanopyridine-2-boronic acid pinacol ester1073353-83-959 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile402718-29-059 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile741709-63-759 % similar 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile138500-86-458 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile870238-67-858 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile214360-46-0 2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane214360-48-2

Elsewhere

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