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

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 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate850568-72-859 % 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 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate480424-70-253 % similar 4-Carboxyphenylboronic acid14047-29-151 % similar 4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide214360-60-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Carboxyphenylboronic acid pinacol ester269409-73-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook