2,3,5,6-Tetrachlorophenyl isothiocyanate

C₇HCl₄NSCAS 22133-95-5272.95 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇HCl₄NS
Molar mass: 272.95 g/mol
Exact mass: 270.8584 Da
logP: 5.03Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22133-95-5

SMILES

C1=C(C(=C(C(=C1Cl)Cl)N=C=S)Cl)Cl

InChIKey

DWJBOECIDDLGFI-UHFFFAOYSA-N

InChI

InChI=1S/C7HCl4NS/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H

Weigh it out

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

Names and synonyms

1 names

1,2,4,5-Tetrachloro-3-isothiocyanatobenzene

Work with 2,3,5,6-Tetrachlorophenyl isothiocyanate

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 isothiocyanate6590-95-063 % similar 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-259 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-055 % similar 2,3-Dichlorophenyl isothiocyanate6590-97-255 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-052 % similar 2,3,4-Trichlorophenyl isothiocyanate127142-69-250 % similar 2-Chlorophenyl isothiocyanate2740-81-048 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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