4-Cyano-3-fluorophenylboronic acid

C₇H₅BFNO₂CAS 843663-18-3164.93 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

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin45.5% of notifiers
H315 Causes skin irritation90.9% of notifiers
H319 Causes serious eye irritation90.9% of notifiers
H332 Harmful if inhaled45.5% of notifiers
H335 May cause respiratory irritation72.7% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

843663-18-3

SMILES

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

InChIKey

DECWLXUOZUMPBF-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BFNO2/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,11-12H

Weigh it out

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

Names and synonyms

1 names

(4-Cyano-3-fluorophenyl)boronic acid

Work with 4-Cyano-3-fluorophenylboronic 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-Difluorophenyl)boronic acid168267-41-258 % similar 2-Fluoro-4-hydroxybenzonitrile82380-18-558 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile870238-67-856 % similar 4-Chloro-3-cyanophenylboronic acid871332-95-556 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-655 % similar 2,4-Difluorobenzonitrile3939-09-155 % similar 3-Fluoro-4-hydroxybenzeneboronic acid182344-14-553 % similar 4-Bromo-2-fluorobenzonitrile105942-08-351 % 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 5-Cyano-2-fluorobenzeneboronic acid468718-30-1 3-Borono-2-fluorobenzonitrile957121-05-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook