1-Isothiocyanato-2-(trifluoromethoxy)benzene

C₈H₄F₃NOSCAS 175205-33-1219.18 g/mol

Open in Covalent MOL file

Alkyl halide Ether Isothiocyanate

Properties

Molecular formula: C₈H₄F₃NOS
Molar mass: 219.18 g/mol
Exact mass: 218.9966 Da
logP: 3.32Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

175205-33-1

SMILES

FC(F)(F)Oc1ccccc1N=C=S

InChIKey

ZFEJYPIWOGCCFS-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzene, 1-isothiocyanato-2-(trifluoromethoxy)-
1-Isothiocyanato-2-trifluoromethoxybenzene
1-Isothiocyanato-2-[(trifluoromethyl)oxy]benzene
2-(Trifluoromethoxy)phenyl isothiocyanate
2-Isothiocyanatophenyl trifluoromethyl ether

Work with 1-Isothiocyanato-2-(trifluoromethoxy)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

2-(Trifluoromethoxy)phenyl isocyanate182500-26-166 % similar 4-Bromo-2-(trifluoromethoxy)phenyl isothiocyanate238742-91-162 % similar 2-Methoxyphenyl isothiocyanate3288-04-857 % similar 2-(Trifluoromethyl)phenyl isothiocyanate1743-86-853 % similar 1-Ethoxy-2-isothiocyanatobenzene23163-84-053 % similar 2-Fluorophenyl isothiocyanate38985-64-749 % similar 1-Fluoro-2-(trifluoromethoxy)benzene2106-18-547 % similar 2-(Trifluoromethoxy)benzonitrile63968-85-446 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2-Thienyl)-5-(trifluoromethyl)isoxazole175203-89-1 1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene24032-84-6 4-(Trifluoromethoxy)phenyl isothiocyanate64285-95-6

Elsewhere

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