1,3,5-Phenyltriboronic acid, pinacol ester

C₂₄H₃₉B₃O₆CAS 365564-05-2456.00 g/mol

Open in Covalent MOL file

Boronic ester

Properties

Molecular formula: C₂₄H₃₉B₃O₆
Molar mass: 456.00 g/mol
Exact mass: 456.3026 Da
logP: 2.58Crippen estimate
Polar surface area: 55.4 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled66.7% 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

365564-05-2

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)B3OC(C(O3)(C)C)(C)C)B4OC(C(O4)(C)C)(C)C

InChIKey

VKOLBYNBPONPAE-UHFFFAOYSA-N

InChI

InChI=1S/C24H39B3O6/c1-19(2)20(3,4)29-25(28-19)16-13-17(26-30-21(5,6)22(7,8)31-26)15-18(14-16)27-32-23(9,10)24(11,12)33-27/h13-15H,1-12H3

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Names and synonyms

1 names

1,3,5-Phenyltriboronic acid, tris(pinacol) ester

Work with 1,3,5-Phenyltriboronic 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

4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane196212-27-874 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-171 % similar 2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane68716-51-868 % similar 4,4,5,5-Tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane827614-70-065 % similar 2,6-Dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine408492-27-363 % similar 3,5-Bis(trifluoromethyl)phenylboronic acid pinacol ester69807-91-663 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-863 % similar Phenylboronic acid pinacol ester24388-23-663 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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