2,4-Difluoro-3-cyanophenylboronic acid

C₇H₄BF₂NO₂CAS 871940-31-7182.92 g/mol

Open in Covalent MOL file

Aryl halide Boronic acid Nitrile

Properties

Molecular formula: C₇H₄BF₂NO₂
Molar mass: 182.92 g/mol
Exact mass: 183.0303 Da
logP: -0.48Crippen estimate
Polar surface area: 64.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from the 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, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

871940-31-7

SMILES

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

InChIKey

VQEKFJVJHSVFTM-UHFFFAOYSA-N

InChI

InChI=1S/C7H4BF2NO2/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-2,12-13H

Weigh it out

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

Names and synonyms

1 names

3-Cyano-2,4-difluorophenylboronic Acid (contains varying amounts of Anhydride)

Work with 2,4-Difluoro-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

2,3,6-Trifluorobenzonitrile136514-17-561 % similar 2,3,4-Trifluorobenzeneboronic acid226396-32-359 % similar 5-Cyano-2-fluorobenzeneboronic acid468718-30-154 % similar 3-Borono-2-fluorobenzonitrile957121-05-054 % similar 3-Chloro-2,6-difluorobenzonitrile86225-73-253 % similar (2,4-Difluoro-3-formylphenyl)boronic acid870718-06-249 % similar (2,3-Difluorophenyl)boronic acid121219-16-749 % similar 4-Fluoro-1-naphthaleneboronic Acid (contains varying amounts of Anhydride)182344-25-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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