2,4-Dichlorophenylboronic acid

C₆H₅BCl₂O₂CAS 68716-47-2190.81 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₆H₅BCl₂O₂
Molar mass: 190.81 g/mol
Exact mass: 189.9760 Da
logP: 0.67Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed22.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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

68716-47-2

SMILES

B(C1=C(C=C(C=C1)Cl)Cl)(O)O

InChIKey

QNEGDGPAXKYZHZ-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BCl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H

Weigh it out

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

Names and synonyms

1 names

(2,4-Dichlorophenyl)boronic acid

Work with 2,4-Dichlorophenylboronic 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-Chloro-2-fluorophenyl)boronic acid160591-91-360 % similar (4-Chloro-2-methylphenyl)boronic acid209919-30-260 % similar 2-Chloro-4-fluorobenzeneboronic acid313545-72-160 % similar 2-Chlorophenylboronic acid3900-89-859 % similar 2,3,5-Trichlorophenylboronic acid212779-19-657 % similar (5-Chloro-2-hydroxyphenyl)boronic Acid (contains varying amounts of Anhydride)89488-25-557 % similar 5-Chloro-2-methylphenylboronic acid148839-33-255 % similar (5-Chloro-2-fluoro-phenyl)boronic acid352535-83-255 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Dichlorobenzeneboronic acid135145-90-3 (2,3-Dichlorophenyl)boronic acid151169-74-3 3,4-Dichlorobenzeneboronic acid151169-75-4 3,5-Dichlorophenylboronic acid67492-50-6 2,6-Dichlorobenzeneboronic acid73852-17-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook