3,5-Dicyanofluorobenzene

C₈H₃FN₂CAS 453565-55-4146.12 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₃FN₂
Molar mass: 146.12 g/mol
Exact mass: 146.0280 Da
logP: 1.57Crippen estimate
Polar surface area: 47.6 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

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
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

453565-55-4

SMILES

C1=C(C=C(C=C1C#N)F)C#N

InChIKey

IJOYGTWYIUJJRU-UHFFFAOYSA-N

InChI

InChI=1S/C8H3FN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H

Weigh it out

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

Names and synonyms

1 names

5-Fluoroisophthalonitrile

Work with 3,5-Dicyanofluorobenzene

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

3,5-Difluorobenzonitrile64248-63-189 % similar 3-Bromo-5-fluorobenzonitrile179898-34-168 % similar 3-Amino-5-fluorobenzonitrile210992-28-268 % similar 3-Fluoro-5-methylbenzonitrile216976-30-668 % similar 3-Chloro-5-fluorobenzonitrile327056-73-568 % similar 3-Fluoro-5-(trifluoromethyl)benzonitrile149793-69-163 % similar 3-Fluorobenzonitrile403-54-363 % similar 3-Fluoro-5-formylbenzonitrile1003708-42-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-1,4-benzenedicarbonitrile1897-53-6 3-Fluoro-1,2-benzenedicarbonitrile65610-13-1 4-Fluoro-1,2-benzenedicarbonitrile65610-14-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook