3-Cyano-4-fluorophenylboronic acid

C₇H₅BFNO₂CAS 214210-21-6164.93 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

Danger

H302 Harmful if swallowed85.7% of notifiers
H312 Harmful in contact with skin57.1% of notifiers
H315 Causes skin irritation85.7% of notifiers
H318 Causes serious eye damage14.3% of notifiers
H319 Causes serious eye irritation71.4% of notifiers
H332 Harmful if inhaled57.1% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

214210-21-6

SMILES

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

InChIKey

OLKIYJDSLMKNLC-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BFNO2/c9-7-2-1-6(8(11)12)3-5(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

3-Cyano-4-fluorobenzeneboronic acid

Work with 3-Cyano-4-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

4-Chloro-3-cyanophenylboronic acid871332-95-560 % similar (3,4-Difluorophenyl)boronic acid168267-41-258 % similar 2,5-Difluorobenzonitrile64248-64-255 % similar 4-Fluoro-3-methylphenylboronic acid139911-27-651 % similar 3-Chloro-4-fluorophenylboronic acid144432-85-951 % similar 5-Bromo-2-fluorobenzonitrile179897-89-351 % similar 2-Fluoro-5-iodobenzonitrile351003-36-651 % similar 5-Amino-2-fluorobenzonitrile53312-81-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-1 5-Cyano-2-fluorobenzeneboronic acid468718-30-1 4-Cyano-3-fluorophenylboronic acid843663-18-3 3-Borono-2-fluorobenzonitrile957121-05-0

Elsewhere

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