4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C₁₃H₁₇BO₄CAS 180516-87-4248.09 g/mol

Open in Covalent MOL file

Boronic ester Carboxylic acid

Properties

Molecular formula: C₁₃H₁₇BO₄
Molar mass: 248.09 g/mol
Exact mass: 248.1220 Da
logP: 1.68Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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

180516-87-4

SMILES

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

InChIKey

IYDKBQIEOBXLTP-UHFFFAOYSA-N

InChI

InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H,15,16)

Weigh it out

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

Names and synonyms

1 names

4-Carboxylphenylboronic acid pinacol ester

Work with 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

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-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide179117-44-364 % similar Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate171364-80-061 % similar 2,2'-(1,4-Phenylene)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)99770-93-160 % similar 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate850568-72-859 % similar Phenylacetic acid-4-boronic acid pinacol ester797755-07-857 % similar 1-(4-Phenylboronic acid pinacol ester)-1,2,2-triphenylethene1260865-91-557 % similar 2,2'-((1,1'-Biphenyl)-4,4'-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)207611-87-855 % similar 4-Hydroxyphenylboronic acid pinacol ester269409-70-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Carboxyphenylboronic acid pinacol ester269409-73-6 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzodioxole94838-82-1

Elsewhere

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