1,3-Benzenediboronic acid

C₆H₈B₂O₄CAS 4612-28-6165.75 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₈B₂O₄
Molar mass: 165.75 g/mol
Exact mass: 166.0609 Da
logP: -2.95Crippen estimate
Polar surface area: 80.9 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

4612-28-6

SMILES

B(C1=CC(=CC=C1)B(O)O)(O)O

InChIKey

UXPAASVRXBULRG-UHFFFAOYSA-N

InChI

InChI=1S/C6H8B2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-12H

Weigh it out

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

Work with 1,3-Benzenediboronic 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

3-Chlorophenylboronic acid63503-60-668 % similar 3-Fluorophenylboronic acid768-35-468 % similar (3-Hydroxyphenyl)boronic acid87199-18-668 % similar 3-Methylphenylboronic acid17933-03-865 % similar 3-Iodophenylboronic acid221037-98-565 % similar 3-Aminophenylboronic acid30418-59-865 % similar Biphenyl-3-boronic acid5122-95-265 % similar (3-Bromophenyl)boronic acid89598-96-965 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Benzenediboronic acid4612-26-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook