1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene

C₈H₄F₃NOSCAS 24032-84-6219.18 g/mol

Open in Covalent MOL file

Alkyl halide Isocyanate Sulfide

Properties

Molecular formula: C₈H₄F₃NOS
Molar mass: 219.18 g/mol
Exact mass: 218.9966 Da
logP: 3.27Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin87% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled95.7% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled13% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

24032-84-6

SMILES

C1=CC(=CC=C1N=C=O)SC(F)(F)F

InChIKey

NYQSIHZNEJCZKX-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NOS/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H

Weigh it out

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

Names and synonyms

1 names

4-(Trifluoromethylthio)phenyl isocyanate

Work with 1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene

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

p-Phenylene diisocyanate104-49-456 % similar 4-(Trifluoromethyl)phenyl isocyanate1548-13-655 % similar 4-(Methylthio)phenyl isocyanate1632-84-455 % similar 2,2-Bis(4-isocyanatophenyl)hexafluoropropane10224-18-751 % similar 4-Fluorophenyl isocyanate1195-45-550 % similar 4-(Trifluoromethoxy)phenyl isocyanate35037-73-150 % similar 1-Chloro-4-[(trifluoromethyl)thio]benzene407-16-950 % similar 4-Chlorophenyl isocyanate104-12-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2-Thienyl)-5-(trifluoromethyl)isoxazole175203-89-1 1-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-1 4-(Trifluoromethoxy)phenyl isothiocyanate64285-95-6

Elsewhere

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