3-Borono-2-fluorobenzonitrile

C₇H₅BFNO₂CAS 957121-05-0164.93 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+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

957121-05-0

SMILES

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

InChIKey

HENIWPFEWBREIB-UHFFFAOYSA-N

InChI

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

Work with 3-Borono-2-fluorobenzonitrile

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-Cyanophenylboronic acid138642-62-367 % similar (2,3-Difluorophenyl)boronic acid121219-16-755 % similar 2,3-Difluorobenzonitrile21524-39-055 % similar 2,4-Difluoro-3-cyanophenylboronic acid871940-31-754 % similar 3-Chloro-2-fluorophenylboronic acid352535-82-153 % similar (3-Bromo-2-fluorophenyl)boronic acid352535-97-853 % similar 3-Chloro-2-fluorobenzonitrile94087-40-853 % similar 2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-149 % 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 4-Cyano-3-fluorophenylboronic acid843663-18-3

Elsewhere

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