1,3,5-Trifluoro-2-isothiocyanatobenzene

C₇H₂F₃NSCAS 206761-91-3189.16 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₂F₃NS
Molar mass: 189.16 g/mol
Exact mass: 188.9860 Da
logP: 2.84Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

206761-91-3

SMILES

Fc1cc(F)c(N=C=S)c(F)c1

InChIKey

JPISVBDECFJHDB-UHFFFAOYSA-N

InChI

InChI=1S/C7H2F3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

Weigh it out

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

Names and synonyms

1 names

Benzene, 1,3,5-trifluoro-2-isothiocyanato-

Work with 1,3,5-Trifluoro-2-isothiocyanatobenzene

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

2,6-Difluorophenyl isothiocyanate207974-17-261 % similar 2,3,5,6-Tetrafluorophenyl isothiocyanate207981-49-559 % similar 2,3,5,6-Tetrafluorophenyl isothiocyanate20925-31-959 % similar 2,4-Difluoro-1-isothiocyanatobenzene141106-52-758 % similar 2,5-Difluorophenyl isothiocyanate206559-57-153 % similar 3,4-Difluorophenyl isothiocyanate113028-75-447 % similar 3-Fluorophenyl isothiocyanate404-72-847 % similar 4-Fluorophenyl isothiocyanate1544-68-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook