2,3,4-Trichlorophenyl isothiocyanate

C₇H₂Cl₃NSCAS 127142-69-2238.51 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
logP: 4.38Crippen 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 damage80% of notifiers
H315 Causes skin irritation20% 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, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

127142-69-2

SMILES

C1=CC(=C(C(=C1N=C=S)Cl)Cl)Cl

InChIKey

NUAGIDXAYVLNEG-UHFFFAOYSA-N

InChI

InChI=1S/C7H2Cl3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H

Weigh it out

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

Work with 2,3,4-Trichlorophenyl 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

2,3-Dichlorophenyl isothiocyanate6590-97-272 % similar 2-Chlorophenyl isothiocyanate2740-81-055 % similar 2,5-Dichlorophenyl isothiocyanate3386-42-355 % similar 2,4-Dichlorophenyl isothiocyanate6590-96-155 % similar 2,3,5,6-Tetrachlorophenyl isothiocyanate22133-95-550 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-149 % similar 1,2-Dichloro-4-isothiocyanatobenzene6590-94-948 % similar 2,6-Dichlorophenyl isothiocyanate6590-95-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-2 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-0

Elsewhere

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