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

C₁₂H₁₄BF₃O₂CAS 827614-70-0258.05 g/mol

Open in Covalent MOL file

Aryl halide Boronic ester

Properties

Molecular formula: C₁₂H₁₄BF₃O₂
Molar mass: 258.05 g/mol
Exact mass: 258.1039 Da
logP: 2.40Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% 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

827614-70-0

SMILES

CC1(C)OB(c2cc(F)c(F)c(F)c2)OC1(C)C

InChIKey

VFCTUUBAONBDJU-UHFFFAOYSA-N

InChI

InChI=1S/C12H14BF3O2/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7/h5-6H,1-4H3

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Names and synonyms

2 names

1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(3,4,5-trifluorophenyl)-
(3,4,5-Trifluorophenyl)boronic acid pinacol ester

Work with 4,4,5,5-Tetramethyl-2-(3,4,5-trifluorophenyl)-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

1,3,5-Phenyltriboronic acid, pinacol ester365564-05-265 % similar 2-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline819058-34-957 % similar 3,5-Bis(trifluoromethyl)phenylboronic acid pinacol ester69807-91-655 % similar 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine944401-75-654 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-154 % similar 2-(4-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane214360-58-453 % similar 2-(3,5-Dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane68716-51-853 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile870238-67-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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