4-Chloropyridin-3-ylboronic acid, pinacol ester 98

C₁₁H₁₅BClNO₂CAS 452972-15-5239.51 g/mol

Open in Covalent MOL file

Aryl halide Boronic ester

Properties

Molecular formula: C₁₁H₁₅BClNO₂
Molar mass: 239.51 g/mol
Exact mass: 239.0884 Da
logP: 2.03Crippen estimate
Polar surface area: 31.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation13.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation13.3% of notifiers

Aggregated from 45 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

452972-15-5

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C(C=CN=C2)Cl

InChIKey

KTLJNRVZMVZXMR-UHFFFAOYSA-N

InChI

InChI=1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-7-14-6-5-9(8)13/h5-7H,1-4H3

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

Names and synonyms

1 names

4-Chloropyridine-3-boronic acid, pinacol ester

Work with 4-Chloropyridin-3-ylboronic acid, pinacol ester 98

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-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine1171891-31-864 % similar 2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane870195-94-160 % similar 3-Fluoropyridine-4-boronic acid pinacol ester458532-88-258 % similar 3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine458532-92-858 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile878194-92-454 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine181219-01-251 % similar 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine329214-79-150 % similar B-(4-Chloro-3-pyridinyl)boronic acid452972-10-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine444120-94-9 2-Chloro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine452972-11-1 2-Chloropyridine-4-boronic acid pinacol ester458532-84-8 3-Chloro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine458532-90-6 2-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine652148-92-0 3-Chloro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine865186-94-3

Elsewhere

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