4-Chloro-3-cyanophenylboronic acid

C₇H₅BClNO₂CAS 871332-95-5181.38 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

871332-95-5

SMILES

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

InChIKey

PRPLADNLEYNYFZ-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

(4-Chloro-3-cyanophenyl)boronic acid

Work with 4-Chloro-3-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

3-Cyano-4-fluorophenylboronic acid214210-21-660 % similar 3,4-Dichlorobenzeneboronic acid151169-75-458 % similar 4-Cyano-3-fluorophenylboronic acid843663-18-356 % similar 2,5-Dichlorobenzonitrile21663-61-655 % similar 2-Chlorobenzonitrile873-32-552 % similar 4-Chloro-3-fluorophenylboronic Acid137504-86-051 % similar 3-Cyanophenylboronic acid150255-96-251 % similar 2-Chloro-5-iodobenzonitrile289039-29-851 % similar

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

Same formula

(3-Chloro-5-cyanophenyl)boronic acid915763-60-9

Elsewhere

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