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

C₁₂H₁₆BNO₄CAS 68716-48-3249.07 g/mol

Open in Covalent MOL file

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 irritation100% of notifiers

Aggregated from 39 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

68716-48-3

SMILES

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

InChIKey

JWEAFTZTLIGAQU-UHFFFAOYSA-N

InChI

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

Weigh it out

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

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-dioxaborolane196212-27-860 % similar 2-Fluoro-5-nitrophenylboronic acid pinacol ester425378-68-358 % similar 2-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline833486-94-558 % similar 3-Nitrophenylboronic acid13331-27-655 % similar 4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane253342-48-253 % similar 1,3-Dinitrobenzene99-65-051 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline210907-84-951 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol214360-76-651 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrophenylboronic acid pinacol ester171364-83-3 2-Nitrobenzeneboronic acid pinacol ester190788-59-1

Elsewhere

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