3,5-Bis(trifluoromethyl)phenylboronic acid pinacol ester

C₁₄H₁₅BF₆O₂CAS 69807-91-6340.07 g/mol

Open in Covalent MOL file

Alkyl halide Boronic ester

Properties

Molecular formula: C₁₄H₁₅BF₆O₂
Molar mass: 340.07 g/mol
Exact mass: 340.1069 Da
logP: 4.02Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

69807-91-6

SMILES

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

InChIKey

GGMXSSNJKVWXMD-UHFFFAOYSA-N

InChI

InChI=1S/C14H15BF6O2/c1-11(2)12(3,4)23-15(22-11)10-6-8(13(16,17)18)5-9(7-10)14(19,20)21/h5-7H,1-4H3

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Names and synonyms

1 names

2-(3,5-Bis(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Work with 3,5-Bis(trifluoromethyl)phenylboronic 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-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane325142-82-370 % similar 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine1084953-47-868 % similar 1,3,5-Phenyltriboronic acid, pinacol ester365564-05-263 % similar 4,4,5,5-Tetramethyl-2-(3,4,5-trifluorophenyl)-1,3,2-dioxaborolane827614-70-055 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-152 % similar 2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane68716-51-852 % similar 4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane196212-27-850 % similar 2-Amino-3-(trifluoromethyl)pyridine-5-boronic acid pinacol ester947249-01-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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