2-Nitrobenzeneboronic acid pinacol ester

C₁₂H₁₆BNO₄CAS 190788-59-1249.07 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

H302 Harmful if swallowed30% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 10 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

190788-59-1

SMILES

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

InChIKey

VLJYUDGCEKORNG-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

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

Work with 2-Nitrobenzeneboronic 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-Fluoro-5-nitrophenylboronic acid pinacol ester425378-68-353 % similar 2-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline833486-94-553 % similar 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol269409-97-453 % similar (2-Nitrophenyl)boronic acid5570-19-453 % similar 4,4,5,5-Tetramethyl-2-o-tolyl-1,3,2-dioxaborolane195062-59-050 % similar 2-Formylphenylboronic acid pinacol ester380151-85-949 % similar 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline191171-55-849 % similar 2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane870195-94-149 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrophenylboronic acid pinacol ester171364-83-3 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene68716-48-3

Elsewhere

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