chempirical

3-Chloro-4-fluorobenzonitrile

C7H3ClFNCAS 117482-84-5155.56 g/mol

Open in Covalent MOL file
NClF
Aryl halideNitrile

Properties

Molecular formula
C7H3ClFN
Molar mass
155.56 g/mol
Exact mass
154.9938 Da
logP
2.35Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
117482-84-5
SMILES
C1=CC(=C(C=C1C#N)Cl)F
InChIKey
VAHXXQJJZKBZDX-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H

Weigh it out

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

Work with 3-Chloro-4-fluorobenzonitrile

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

3,4-Difluorobenzonitrile64248-62-064 % similar 3,4-Dichlorobenzonitrile6574-99-864 % similar 4-Fluoro-3-methylbenzonitrile185147-08-456 % similar 3-Chloro-4-methylbenzonitrile21423-81-456 % similar 3-Bromo-4-fluorobenzonitrile79630-23-256 % similar 3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-156 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-655 % similar 2,4-Dichloro-5-fluorobenzonitrile128593-93-153 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Chloro-3-fluorobenzonitrile110888-15-8 5-Chloro-2-fluorobenzonitrile57381-34-7 4-Chloro-2-fluorobenzonitrile57381-51-8 2-Chloro-5-fluorobenzonitrile57381-56-3 2-Chloro-4-fluorobenzonitrile60702-69-4 2-Chloro-6-fluorobenzonitrile668-45-1 2-Chloro-3-fluorobenzonitrile874781-08-5 3-Chloro-2-fluorobenzonitrile94087-40-8

Elsewhere

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