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

C₁₄H₁₈BNO₂CAS 138500-86-4243.11 g/mol

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Boronic ester Nitrile

Properties

Molecular formula: C₁₄H₁₈BNO₂
Molar mass: 243.11 g/mol
Exact mass: 243.1431 Da
logP: 2.05Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Identifiers

CAS number

138500-86-4

SMILES

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

InChIKey

URWMFRYGXSHPRV-UHFFFAOYSA-N

InChI

InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-11(6-8-12)9-10-16/h5-8H,9H2,1-4H3

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Names and synonyms

1 names

4-(Cyanomethyl)benzeneboronic acid pinacol ester

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

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)benzonitrile171364-82-258 % similar (4-tert-Butylphenyl)acetonitrile3288-99-150 % similar 1,4-Benzenediacetonitrile622-75-350 % similar 1-(4-Phenylboronic acid pinacol ester)-1,2,2-triphenylethene1260865-91-549 % similar 2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane171364-79-749 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile741709-63-748 % similar 2,4-Diphenyl-6-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine1219956-23-646 % similar 4-Formylphenylboronic acid pinacol ester128376-64-746 % similar

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

Same formula

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole269410-24-4

Elsewhere

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