3-Chloro-5-fluorophenylacetonitrile

C₈H₅ClFNCAS 493038-93-0169.58 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₅ClFN
Molar mass: 169.58 g/mol
Exact mass: 169.0095 Da
logP: 2.55Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H311 Toxic in contact with skin97.9% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage83% of notifiers
H319 Causes serious eye irritation17% of notifiers
H331 Toxic if inhaled93.6% of notifiers
H335 May cause respiratory irritation89.4% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

493038-93-0

SMILES

C1=C(C=C(C=C1F)Cl)CC#N

InChIKey

GWPLYSLPTCBNDL-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClFN/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2

Weigh it out

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

Work with 3-Chloro-5-fluorophenylacetonitrile

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-Difluorophenylacetonitrile122376-76-571 % similar 3-Fluorobenzeneacetonitrile501-00-859 % similar 3-Fluoro-5-(trifluoromethyl)phenylacetonitrile239087-12-856 % similar 3-Chlorobenzeneacetonitrile1529-41-555 % similar 1-(Bromomethyl)-3-chloro-5-fluorobenzene493024-39-855 % similar 3-Chloro-5-fluorobenzylamine90390-33-355 % similar (4-Chlorophenyl)acetonitrile140-53-450 % similar 3,5-Difluorochlorobenzene1435-43-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Chloro-5-fluoro-1H-indole122509-72-2 5-Chloro-6-fluoroindole169674-57-1 (4-Chloro-3-fluoro-phenyl)-acetonitrile251570-03-3 2-(3-Chloro-2-fluorophenyl)acetonitrile261762-98-5 4-Chloro-2-fluorobenzeneacetonitrile75279-53-7 2-Chloro-6-fluorobenzeneacetonitrile75279-55-9 2-Chloro-4-fluoro-3-methylbenzonitrile796600-15-2

Elsewhere

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