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

C₁₃H₁₆BNO₂CAS 214360-46-0229.09 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
logP: 1.86Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

214360-46-0

SMILES

CC1(C)OB(c2cccc(C#N)c2)OC1(C)C

InChIKey

FIGQEPXOSAFKTA-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

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

Work with 3-(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

4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane196212-27-866 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile402718-29-062 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol214360-76-659 % similar 4,4,5,5-Tetramethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane912844-88-359 % similar Phenylboronic acid pinacol ester24388-23-658 % similar 4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane253342-48-257 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile741709-62-656 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile870238-67-856 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile171364-82-2 2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane214360-48-2

Elsewhere

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