chempirical

2-Chloro-4-fluoro-3-methylbenzonitrile

C8H5ClFNCAS 796600-15-2169.58 g/mol

Open in Covalent MOL file
ClNF
Aryl halideNitrile

Properties

Molecular formula
C8H5ClFN
Molar mass
169.58 g/mol
Exact mass
169.0095 Da
logP
2.66Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

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
796600-15-2
SMILES
CC1=C(C=CC(=C1Cl)C#N)F
InChIKey
IOKBJSAKTZEMBR-UHFFFAOYSA-N
InChI
InChI=1S/C8H5ClFN/c1-5-7(10)3-2-6(4-11)8(5)9/h2-3H,1H3

Weigh it out

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Work with 2-Chloro-4-fluoro-3-methylbenzonitrile

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-Difluoro-3-methylbenzonitrile847502-87-864 % similar 3-Fluoro-2-methylbenzonitrile185147-06-261 % similar 3-Chloro-2,4-difluorobenzonitrile887267-38-159 % similar 2-Chloro-3-fluorobenzonitrile874781-08-558 % similar 1-Bromo-2-chloro-4-fluoro-3-methylbenzene203302-92-551 % similar 2,4-Dichloro-3-fluorobenzonitrile161612-68-650 % similar 4-Amino-2-chloro-3-fluorobenzonitrile757247-99-747 % similar 5-Chloro-2-fluorobenzonitrile57381-34-747 % 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 4-Chloro-2-fluorobenzeneacetonitrile75279-53-7 2-Chloro-6-fluorobenzeneacetonitrile75279-55-9

Elsewhere

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