chempirical

3-Chloro-5-fluorophenylacetonitrile

C8H5ClFNCAS 493038-93-0169.58 g/mol

Open in Covalent MOL file
FClN
Aryl halideNitrile

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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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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