4-Formylphenylboronic acid pinacol ester

C₁₃H₁₇BO₃CAS 128376-64-7232.09 g/mol

Open in Covalent MOL file

Aldehyde Boronic ester

Properties

Molecular formula: C₁₃H₁₇BO₃
Molar mass: 232.09 g/mol
Exact mass: 232.1271 Da
logP: 1.80Crippen estimate
Polar surface area: 35.5 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 irritation66.7% of notifiers

Aggregated from 6 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

128376-64-7

SMILES

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

InChIKey

DMBMXJJGPXADPO-UHFFFAOYSA-N

InChI

InChI=1S/C13H17BO3/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-9H,1-4H3

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

Names and synonyms

1 names

4-Formylphenylboronic acid pinacol cyclic ester

Work with 4-Formylphenylboronic 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

2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-167 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-860 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)toluene195062-57-856 % similar Phenylboronic acid pinacol ester24388-23-655 % similar 2-(4-Fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane214360-58-455 % similar 4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline214360-73-355 % similar 4-Hydroxyphenylboronic acid pinacol ester269409-70-355 % similar 2-(4-Bromo-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane68716-49-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Formylphenylboronic acid pinacol ester380151-85-9

Elsewhere

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