2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C₁₃H₁₉BO₃CAS 171364-79-7234.10 g/mol

Open in Covalent MOL file

Boronic ester Ether

Properties

Molecular formula: C₁₃H₁₉BO₃
Molar mass: 234.10 g/mol
Exact mass: 234.1427 Da
Melting point: 26–28 °C
logP: 1.99Crippen estimate
Polar surface area: 27.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

171364-79-7

SMILES

COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1

InChIKey

VFIKPDSQDNROGM-UHFFFAOYSA-N

InChI

InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h6-9H,1-5H3

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

Names and synonyms

7 names

1,3,2-Dioxaborolane, 2-(4-methoxyphenyl)-4,4,5,5-tetramethyl-
p-(Pinacolboryl)anisole
4,4,5,5-Tetramethyl-2-(4-methoxyphenyl)-1,3,2-dioxaborolane
4-Methoxyphenylboronic acid pinacol ester
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)anisole
4-Methoxyphenyl(pinacolato)borane
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-methoxybenzene

Work with 2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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)99770-93-172 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-864 % similar Phenoxyphenyl-4-boronic acid pinacol ester269410-26-663 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)toluene195062-57-860 % similar 4-Difluoromethoxyphenylboronic acid pinacol ester887757-48-459 % similar Phenylboronic acid pinacol ester24388-23-659 % similar 2-(4-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane214360-58-458 % similar 4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline214360-73-358 % similar

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

Same formula

2-(2-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane190788-60-4 4-(Hydroxymethyl)benzeneboronic acid pinacol ester302348-51-2 2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane325142-84-5 (3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol443776-76-9

Elsewhere

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