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

C₁₃H₁₉BO₃CAS 443776-76-9234.10 g/mol

Open in Covalent MOL file

Alcohol Boronic ester

Properties

Molecular formula: C₁₃H₁₉BO₃
Molar mass: 234.10 g/mol
Exact mass: 234.1427 Da
logP: 1.48Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

443776-76-9

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CO

InChIKey

ZEWWJJQAFTXUIS-UHFFFAOYSA-N

InChI

InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8,15H,9H2,1-4H3

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Names and synonyms

1 names

3-Hydroxymethylphenylboronic acid pinacol ester

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

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-dioxaborolane196212-27-866 % similar (3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine hydrochloride380430-65-963 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenol214360-76-659 % similar 4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane253342-48-257 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline210907-84-955 % similar 2-(3-Bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane594823-67-355 % similar 4,4,5,5-Tetramethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane912844-88-355 % similar 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile214360-46-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane171364-79-7 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

Elsewhere

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