1,3,5-Trichloro-2-isothiocyanatobenzene

C₇H₂Cl₃NSCAS 22134-07-2238.51 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₂Cl₃NS
Molar mass: 238.51 g/mol
Exact mass: 236.8974 Da
Melting point: 80–81 °C
logP: 4.38Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation90.9% of notifiers
H319 Causes serious eye irritation90.9% of notifiers
H335 May cause respiratory irritation90.9% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22134-07-2

SMILES

S=C=Nc1c(Cl)cc(Cl)cc1Cl

InChIKey

DSXVZIOQROMOEF-UHFFFAOYSA-N

InChI

InChI=1S/C7H2Cl3NS/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

3 names

Benzene, 1,3,5-trichloro-2-isothiocyanato-
Isothiocyanic acid, 2,4,6-trichlorophenyl ester
2,4,6-Trichlorophenyl isothiocyanate

Work with 1,3,5-Trichloro-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-Dichlorophenyl isothiocyanate6590-95-069 % similar 2,3,5,6-Tetrachlorophenyl isothiocyanate22133-95-559 % similar 2,4,6-Trichlorophenyl isocyanate2505-31-959 % similar 2,4-Dichlorophenyl isothiocyanate6590-96-158 % similar 3,5-Dichlorophenyl isothiocyanate6590-93-857 % similar 2,5-Dichlorophenyl isothiocyanate3386-42-353 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-052 % similar 2-Chlorophenyl isothiocyanate2740-81-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3,4-Trichlorophenyl isothiocyanate127142-69-2 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-0

Elsewhere

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