2-Chloro-5-cyanophenylboronic acid

C₇H₅BClNO₂CAS 936249-33-1181.38 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Nitrile

Properties

Molecular formula: C₇H₅BClNO₂
Molar mass: 181.38 g/mol
Exact mass: 181.0102 Da
logP: -0.11Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

936249-33-1

SMILES

B(C1=C(C=CC(=C1)C#N)Cl)(O)O

InChIKey

YNZXUVCJPQNYHR-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BClNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H

Weigh it out

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Work with 2-Chloro-5-cyanophenylboronic 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

5-Cyano-2-fluorobenzeneboronic acid468718-30-160 % similar 3,4-Dichlorobenzonitrile6574-99-858 % similar 2-Chlorophenylboronic acid3900-89-855 % similar 2,5-Dichlorobenzeneboronic acid135145-90-355 % similar 4-Chloro-3-fluorobenzonitrile110888-15-851 % similar 3-Cyanophenylboronic acid150255-96-251 % similar 2-Chloro-5-methylphenylboronic acid193353-35-451 % similar 3-Chloro-4-hydroxybenzonitrile2315-81-351 % similar

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

Same formula

4-Chloro-3-cyanophenylboronic acid871332-95-5 (3-Chloro-5-cyanophenyl)boronic acid915763-60-9

Elsewhere

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