2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

C₁₂H₁₄BNO₂CAS 214360-47-1215.06 g/mol

Open in Covalent MOL file

Boronic ester Nitrile

Properties

Molecular formula: C₁₂H₁₄BNO₂
Molar mass: 215.06 g/mol
Exact mass: 215.1118 Da
logP: 1.33Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 2 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, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

214360-47-1

SMILES

CC1(C)COB(c2ccccc2C#N)OC1

InChIKey

QHAYLPAKZXKQSE-UHFFFAOYSA-N

InChI

InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3

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Names and synonyms

4 names

Benzonitrile, 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-
2-(2-Cyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
(2-Cyanophenyl)boronic acid 2,2-dimethylpropane-1,3-diol cyclic ester
2,2-Dimethyltrimethylene (2-cyanophenyl)boronate

Work with 2-(5,5-Dimethyl-1,3,2-dioxaborinan-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-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane214360-48-261 % similar (5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzene5123-13-754 % similar 2,2′-(1,4-Phenylene)bis[5,5-dimethyl-1,3,2-dioxaborinane]5565-36-650 % similar 2-Cyanophenylboronic acid138642-62-344 % similar 3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)pyridine845885-86-143 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile878194-92-440 % similar Phthalonitrile91-15-639 % similar 2-Ethoxybenzonitrile6609-57-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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