3-Fluoro-5-formylbenzonitrile

C₈H₄FNOCAS 1003708-42-6149.12 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Nitrile

Properties

Molecular formula: C₈H₄FNO
Molar mass: 149.12 g/mol
Exact mass: 149.0277 Da
logP: 1.51Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled66.7% 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

1003708-42-6

SMILES

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

InChIKey

MJDZWYNXMPFSJE-UHFFFAOYSA-N

InChI

InChI=1S/C8H4FNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H

Weigh it out

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

Work with 3-Fluoro-5-formylbenzonitrile

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-Difluorobenzaldehyde32085-88-461 % similar 3,5-Difluorobenzonitrile64248-63-161 % similar 3-Cyanobenzaldehyde24964-64-553 % similar 4-Cyanobenzaldehyde105-07-750 % similar 3-Bromo-5-fluorobenzonitrile179898-34-150 % similar 3-Fluoro-5-methylbenzaldehyde189628-39-550 % similar B-(3-Cyano-5-fluorophenyl)boronic acid304858-67-146 % similar 3-Fluorobenzonitrile403-54-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Fluoro-4-formylbenzonitrile101048-76-4 3-Fluoro-4-formylbenzonitrile105942-10-7 5-Cyano-2-fluorobenzaldehyde146137-79-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook