2-Fluoro-1,4-benzenedicarbonitrile

C₈H₃FN₂CAS 1897-53-6146.12 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
Melting point: 121–123.5 °C
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 irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% 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

1897-53-6

SMILES

N#Cc1ccc(C#N)c(F)c1

InChIKey

DULBJBXBNLVFBI-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

1,4-Benzenedicarbonitrile, 2-fluoro-
Terephthalonitrile, fluoro-
2-Fluoroterephthalonitrile

Work with 2-Fluoro-1,4-benzenedicarbonitrile

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-Difluorobenzonitrile64248-62-069 % similar 2,4-Difluorobenzonitrile3939-09-164 % similar 2-Fluoro-4-hydroxybenzonitrile82380-18-562 % similar 4-Bromo-2-fluorobenzonitrile105942-08-360 % similar 4-Chloro-3-fluorobenzonitrile110888-15-860 % similar 4-Bromo-3-fluorobenzonitrile133059-44-660 % similar 2-Fluoro-4-iodobenzonitrile137553-42-560 % similar 3-Fluoro-4-methylbenzonitrile170572-49-360 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dicyanofluorobenzene453565-55-4 3-Fluoro-1,2-benzenedicarbonitrile65610-13-1 4-Fluoro-1,2-benzenedicarbonitrile65610-14-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook