4-Nitrophenylboronic acid pinacol ester

C₁₂H₁₆BNO₄CAS 171364-83-3249.07 g/mol

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Boronic ester Nitro

Properties

Molecular formula: C₁₂H₁₆BNO₄
Molar mass: 249.07 g/mol
Exact mass: 249.1172 Da
logP: 1.89Crippen estimate
Polar surface area: 61.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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

171364-83-3

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)[N+](=O)[O-]

InChIKey

LUWACRUAJXZANC-UHFFFAOYSA-N

InChI

InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3

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Names and synonyms

1 names

4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

Work with 4-Nitrophenylboronic acid pinacol ester

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)99770-93-160 % similar 2-Fluoro-5-nitrophenylboronic acid pinacol ester425378-68-360 % similar 2-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline833486-94-560 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-855 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)toluene195062-57-851 % similar 1,4-Dinitrobenzene100-25-450 % similar 4-Formylphenylboronic acid pinacol ester128376-64-750 % similar 2-(4-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane214360-58-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Nitrobenzeneboronic acid pinacol ester190788-59-1 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene68716-48-3

Elsewhere

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