(3-Chloro-5-cyanophenyl)boronic acid

C₇H₅BClNO₂CAS 915763-60-9181.38 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

915763-60-9

SMILES

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

InChIKey

DYVJQLYYHMZIIU-UHFFFAOYSA-N

InChI

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

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Work with (3-Chloro-5-cyanophenyl)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

3,5-Dichlorobenzonitrile6575-00-461 % similar 3,5-Dichlorophenylboronic acid67492-50-661 % similar B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-159 % similar 3-Cyanophenylboronic acid150255-96-258 % similar 3-Chloro-5-hydroxybenzonitrile473923-97-655 % similar 4-Cyanophenylboronic acid126747-14-650 % similar 3-Bromo-5-chlorobenzonitrile304854-55-550 % similar 3-Chloro-5-fluorobenzonitrile327056-73-550 % similar

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

Same formula

4-Chloro-3-cyanophenylboronic acid871332-95-5

Elsewhere

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