5-(4-Fluorophenyl)-3-methyl-2-thiophenecarbonitrile

C₁₂H₈FNSCAS 175137-39-0217.26 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₂H₈FNS
Molar mass: 217.26 g/mol
Exact mass: 217.0361 Da
logP: 3.73Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

175137-39-0

SMILES

Cc1cc(-c2ccc(F)cc2)sc1C#N

InChIKey

GXJKZRGHLPXSST-UHFFFAOYSA-N

InChI

InChI=1S/C12H8FNS/c1-8-6-11(15-12(8)7-14)9-2-4-10(13)5-3-9/h2-6H,1H3

Weigh it out

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

Names and synonyms

1 names

2-Thiophenecarbonitrile, 5-(4-fluorophenyl)-3-methyl-

Work with 5-(4-Fluorophenyl)-3-methyl-2-thiophenecarbonitrile

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

4-Fluoro-2-methylbenzonitrile147754-12-946 % similar 5-Fluoro-2-methylbenzonitrile77532-79-746 % similar 4-Fluorobenzonitrile1194-02-143 % similar 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene898566-17-142 % similar 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene1030825-20-738 % similar 3-Methylthiophene-2-carbonitrile55406-13-838 % similar 4-Fluoro-1,2-benzenedicarbonitrile65610-14-236 % similar 3-Fluoro-4-methylbenzonitrile170572-49-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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