4-Iodophenylboronic acid

C₆H₆BIO₂CAS 5122-99-6247.83 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 swallowed98.3% of notifiers
H315 Causes skin irritation98.3% of notifiers
H319 Causes serious eye irritation98.3% of notifiers
H335 May cause respiratory irritation96.7% of notifiers

Aggregated from 60 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

5122-99-6

SMILES

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

InChIKey

PELJYVULHLKXFF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-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

1,4-Benzenediboronic acid4612-26-467 % similar 4,4'-Biphenyldiboronic acid4151-80-857 % similar 4-Hydroxyphenylboronic acid71597-85-852 % similar (4-Chlorophenyl)boronic acid1679-18-150 % similar 4-Fluorophenylboronic acid1765-93-150 % similar 4-Mercaptophenylboronic acid237429-33-350 % similar (4-Bromophenyl)boronic acid5467-74-350 % similar Tolylboronic acid5720-05-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Iodophenylboronic acid221037-98-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook