3-Iodophenylboronic acid

C₆H₆BIO₂CAS 221037-98-5247.83 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₆H₆BIO₂
Molar mass: 247.83 g/mol
Exact mass: 247.9506 Da
logP: -0.03Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

221037-98-5

SMILES

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

InChIKey

REEUXWXIMNEIIN-UHFFFAOYSA-N

InChI

InChI=1S/C6H6BIO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H

Weigh it out

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

Work with 3-Iodophenylboronic 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

1,3-Benzenediboronic acid4612-28-665 % similar 3-Chlorophenylboronic acid63503-60-654 % similar 3-Fluorophenylboronic acid768-35-454 % similar (3-Hydroxyphenyl)boronic acid87199-18-654 % similar 1,3-Diiodobenzene626-00-652 % similar 3-Methylphenylboronic acid17933-03-852 % similar 3-Aminophenylboronic acid30418-59-852 % similar Biphenyl-3-boronic acid5122-95-252 % similar

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

Same formula

4-Iodophenylboronic acid5122-99-6

Elsewhere

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