5-Cyano-2-fluorobenzeneboronic acid

C₇H₅BFNO₂CAS 468718-30-1164.93 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Nitrile

Properties

Molecular formula: C₇H₅BFNO₂
Molar mass: 164.93 g/mol
Exact mass: 165.0397 Da
logP: -0.62Crippen 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

468718-30-1

SMILES

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

InChIKey

ITCSMTHUTFTXLE-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BFNO2/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 5-Cyano-2-fluorobenzeneboronic 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

3,4-Difluorobenzonitrile64248-62-058 % similar 2,5-Difluorophenylboronic acid193353-34-355 % similar 2,4-Difluoro-3-cyanophenylboronic acid871940-31-754 % similar (5-Bromo-2-fluorophenyl)boronic acid112204-57-651 % similar 3-Chloro-4-fluorobenzonitrile117482-84-551 % similar 2-Fluoro-5-methylphenylboronic acid166328-16-151 % similar 4-Fluoro-3-methylbenzonitrile185147-08-451 % similar (5-Chloro-2-fluoro-phenyl)boronic acid352535-83-251 % similar

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

Same formula

3-Cyano-4-fluorophenylboronic acid214210-21-6 B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-1 4-Cyano-3-fluorophenylboronic acid843663-18-3

Elsewhere

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