(2,4-Difluorophenylthio)acetonitrile

C₈H₅F₂NSCAS 175277-63-1185.19 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Sulfide

Properties

Molecular formula: C₈H₅F₂NS
Molar mass: 185.19 g/mol
Exact mass: 185.0111 Da
logP: 2.58Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

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

175277-63-1

SMILES

C1=CC(=C(C=C1F)F)SCC#N

InChIKey

PYIWAJKEBITMHT-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2

Weigh it out

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

Work with (2,4-Difluorophenylthio)acetonitrile

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-Fluorophenylthio)acetonitrile18527-21-456 % similar 2,4-Difluorophenylacetonitrile656-35-953 % similar 2,5-Difluorobenzeneacetonitrile69584-87-849 % similar 2,4,6-Trifluorophenylacetonitrile220227-80-544 % similar 2,4-Difluorobenzonitrile3939-09-144 % similar 1,2,4-Trifluorobenzene367-23-741 % similar 2,5-Difluorobenzonitrile64248-64-241 % similar 4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile80141-94-240 % similar

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

Elsewhere

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