4-Chloro-2-fluorobenzeneacetonitrile

C₈H₅ClFNCAS 75279-53-7169.58 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 swallowed28.6% of notifiers
H302 Harmful if swallowed57.1% of notifiers
H311 Toxic in contact with skin85.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled14.3% of notifiers
H332 Harmful if inhaled71.4% of notifiers
H335 May cause respiratory irritation42.9% of notifiers

Aggregated from 7 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

75279-53-7

SMILES

N#CCc1ccc(Cl)cc1F

InChIKey

RTQOANCZEAIDEZ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzeneacetonitrile, 4-chloro-2-fluoro-
(4-Chloro-2-fluorophenyl)acetonitrile
2-(4-Chloro-2-fluorophenyl)acetonitrile
2-(2-Fluoro-4-chlorophenyl)acetonitrile
(4-Chloro-2-fluoro-phenyl)-acetonitrile

Work with 4-Chloro-2-fluorobenzeneacetonitrile

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

2,4-Dichlorobenzeneacetonitrile6306-60-164 % similar 2,4-Difluorophenylacetonitrile656-35-964 % similar 2-(4-Bromo-2-fluorophenyl)acetonitrile114897-91-560 % similar 4-Chloro-2-fluorobenzyl chloride87417-71-858 % similar 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-757 % similar 2,4,5-Trifluorophenylacetonitrile220141-74-256 % similar 2-Fluorobenzeneacetonitrile326-62-556 % similar 4-Chloro-2-fluorobenzenemethanol56456-49-656 % 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 3-Chloro-5-fluorophenylacetonitrile493038-93-0 2-Chloro-6-fluorobenzeneacetonitrile75279-55-9 2-Chloro-4-fluoro-3-methylbenzonitrile796600-15-2

Elsewhere

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