3-Chloro-4-fluorobenzonitrile

C₇H₃ClFNCAS 117482-84-5155.56 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₃ClFN
Molar mass: 155.56 g/mol
Exact mass: 154.9938 Da
logP: 2.35Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed95.8% of notifiers
H311 Toxic in contact with skin12.5% of notifiers
H312 Harmful in contact with skin85.4% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H332 Harmful if inhaled95.8% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, 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

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-p-toluonitrile21423-81-456 % similar 4-Amino-3-chlorobenzonitrile21803-75-856 % similar 3-Chloro-4-hydroxybenzonitrile2315-81-356 % similar 3-Bromo-4-fluorobenzonitrile79630-23-256 % similar 3-Amino-4-fluorobenzonitrile859855-53-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-3-fluorobenzonitrile110888-15-8 3-Chloro-5-fluorobenzonitrile327056-73-5 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

Elsewhere

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