2-Chloro-4-fluorobenzeneboronic acid

C₆H₅BClFO₂CAS 313545-72-1174.36 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₆H₅BClFO₂
Molar mass: 174.36 g/mol
Exact mass: 174.0055 Da
logP: 0.16Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 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

313545-72-1

SMILES

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

InChIKey

XOFNMNLYGPKKOV-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BClFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,10-11H

Weigh it out

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

Names and synonyms

1 names

2-Chloro-4-fluorophenylboronic acid

Work with 2-Chloro-4-fluorobenzeneboronic 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

2,4-Difluorophenylboronic acid144025-03-660 % similar 2,4-Dichlorophenylboronic acid68716-47-260 % similar (4-Fluoro-2-methylphenyl)boronic acid139911-29-856 % similar [2-Chloro-4-(trifluoromethyl)phenyl]boronic acid254993-59-456 % similar 2-Chlorophenylboronic acid3900-89-855 % similar 2,5-Difluorophenylboronic acid193353-34-355 % similar 1,2-Dichloro-4-fluorobenzene1435-49-054 % similar 4-Fluoro-2-(trifluoromethyl)benzeneboronic acid182344-16-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-3-fluorophenylboronic Acid137504-86-0 3-Chloro-4-fluorophenylboronic acid144432-85-9 (4-Chloro-2-fluorophenyl)boronic acid160591-91-3 2-Chloro-6-fluorophenylboronic acid313545-32-3 3-Chloro-5-fluorophenylboronic acid328956-61-2 3-Chloro-2-fluorophenylboronic acid352535-82-1 (5-Chloro-2-fluoro-phenyl)boronic acid352535-83-2 2-Chloro-5-fluorobenzeneboronic acid444666-39-1

Elsewhere

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