2-(4-Chlorophenoxy)acetonitrile

C₈H₆ClNOCAS 3598-13-8167.59 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₈H₆ClNO
Molar mass: 167.59 g/mol
Exact mass: 167.0138 Da
logP: 2.24Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 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

3598-13-8

SMILES

C1=CC(=CC=C1OCC#N)Cl

InChIKey

YUGDKEWUYZXXRU-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2

Weigh it out

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

Work with 2-(4-Chlorophenoxy)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

3,5-Dichlorophenoxyacetonitrile103140-12-166 % similar 2-(3-Chlorophenoxy)acetonitrile43111-32-665 % similar Phenoxyacetonitrile3598-14-963 % similar 4-Methoxyphenoxyacetonitrile22446-12-460 % similar 2-(4-Methylphenoxy)acetonitrile33901-44-960 % similar 2,4-Dichlorophenoxyacetonitrile3956-63-656 % similar Bis(p-chlorophenoxy)methane555-89-556 % similar 2-(4-Formylphenoxy)acetonitrile385383-45-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloro-4-methoxybenzonitrile102151-33-7 5-Chlorooxindole17630-75-0 5-Chloro-2-methylbenzoxazole19219-99-9 4-Chloro-1,3-dihydro-2H-indol-2-one20870-77-3 3-Chloro-4-methylphenyl isocyanate28479-22-3 3-Chloro-2-methylphenyl isocyanate40397-90-8 2-Chloro-6-methylphenyl isocyanate40398-01-4 5-Chloro-2-methylphenyl isocyanate40411-27-6

Elsewhere

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