3-Fluoro-4-formylbenzonitrile

C₈H₄FNOCAS 105942-10-7149.12 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
Melting point: 76–77 °C
logP: 1.51Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled25% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

105942-10-7

SMILES

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

InChIKey

QXHUSGWCFSXQMF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzonitrile, 3-fluoro-4-formyl-
2-Fluoro-4-cyanobenzaldehyde
4-Cyano-2-fluorobenzaldehyde

Work with 3-Fluoro-4-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

3,4-Difluorobenzonitrile64248-62-058 % similar 2-Fluoro-4-hydroxybenzaldehyde348-27-656 % similar 4-Cyano-2-fluorophenol405-04-956 % similar 4-Formyl-3-methoxybenzonitrile21962-45-855 % similar 2,4-Difluorobenzaldehyde1550-35-255 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-655 % similar 4-Cyano-2-fluorobenzyl alcohol219873-06-053 % similar 4-Chloro-3-fluorobenzonitrile110888-15-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Fluoro-5-formylbenzonitrile1003708-42-6 2-Fluoro-4-formylbenzonitrile101048-76-4 5-Cyano-2-fluorobenzaldehyde146137-79-3 2-Fluoro-5-formylbenzonitrile218301-22-5

Elsewhere

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