2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C₁₃H₁₆BNO₂CAS 214360-48-2229.09 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
logP: 1.86Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled12.5% of notifiers
H302 Harmful if swallowed87.5% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

214360-48-2

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C#N

InChIKey

SKQNWSBNAIOCOC-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

2-Cyanophenylboronic acid, pinacol ester

Work with 2-(2-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile878194-92-465 % similar 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile214360-47-161 % similar 4,4,5,5-Tetramethyl-2-o-tolyl-1,3,2-dioxaborolane195062-59-056 % similar 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline191171-55-854 % similar 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol269409-97-454 % similar 2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane870195-94-154 % similar 2-(2-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane876062-39-454 % similar 2-(2-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane190788-60-453 % 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 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile214360-46-0

Elsewhere

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