2-(3-Chloro-2-fluorophenyl)acetonitrile

C₈H₅ClFNCAS 261762-98-5169.58 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

H301 Toxic if swallowed50% of notifiers
H311 Toxic in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H331 Toxic if inhaled50% 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, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

261762-98-5

SMILES

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

InChIKey

LJHVKGPLTKDUFW-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2

Weigh it out

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

Names and synonyms

1 names

3-Chloro-2-fluorophenylacetonitrile

Work with 2-(3-Chloro-2-fluorophenyl)acetonitrile

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

(2-Chlorophenyl)acetonitrile2856-63-569 % similar 2,3-Difluorophenylacetonitrile145689-34-566 % similar 2,3-Dichlorophenylacetonitrile3218-45-963 % similar 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-658 % similar 3-Chloro-2,6-difluorophenylacetonitrile261762-55-456 % similar 2,6-Dichlorobenzeneacetonitrile3215-64-355 % similar 3-Chloro-2-fluorobenzenemethanamine72235-55-355 % similar 3-Chloro-2-fluorobenzyl bromide85070-47-955 % 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 3-Chloro-5-fluorophenylacetonitrile493038-93-0 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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