(3-Chloropyridin-4-yl)boronic acid

C₅H₅BClNO₂CAS 458532-98-4157.36 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid

Properties

Molecular formula: C₅H₅BClNO₂
Molar mass: 157.36 g/mol
Exact mass: 157.0102 Da
logP: -0.59Crippen estimate
Polar surface area: 53.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

458532-98-4

SMILES

OB(O)c1ccncc1Cl

InChIKey

JLIHQPWLAOYTRH-UHFFFAOYSA-N

InChI

InChI=1S/C5H5BClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H

Weigh it out

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

Names and synonyms

7 names

Boronic acid, B-(3-chloro-4-pyridinyl)-
Boronic acid, (3-chloro-4-pyridinyl)-
B-(3-Chloro-4-pyridinyl)boronic acid
(3-Chloro-4-pyridine)boronic acid
(3-Chloro-4-pyridinyl)boronic acid
(3-Chloro-4-pyridyl)boronic acid
3-Chloro-4-pyridineboronic acid

Work with (3-Chloropyridin-4-yl)boronic 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-Fluoropyridin-4-yl)boronic acid458532-97-355 % similar (3-Methylpyridin-4-yl)boronic acid894808-72-155 % similar 3,4-Dichloropyridine55934-00-452 % similar 2-Chlorophenylboronic acid3900-89-852 % similar 4-Methylpyridine-3-boronic acid148546-82-150 % similar Isoquinoline-5-boronic acid371766-08-450 % similar 3-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine458532-90-650 % similar Isoquinoline-8-boronic acid721401-43-050 % similar

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

Same formula

(2-Chloropyridin-3-yl)boronic acid381248-04-0 2-Chloropyridine-5-boronic acid444120-91-6 B-(4-Chloro-3-pyridinyl)boronic acid452972-10-0 B-(2-Chloro-4-pyridinyl)boronic acid458532-96-2 5-Chloropyridine-2-boronic acid652148-91-9 (5-Chloropyridin-3-yl)boronic acid872041-85-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook