2,3-Dichlorophenyl isothiocyanate

C₇H₃Cl₂NSCAS 6590-97-2204.07 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₇H₃Cl₂NS
Molar mass: 204.07 g/mol
Exact mass: 202.9363 Da
logP: 3.73Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

6590-97-2

SMILES

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

InChIKey

RQZIODPVCCTBAQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H

Weigh it out

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

Work with 2,3-Dichlorophenyl 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

2,3,4-Trichlorophenyl isothiocyanate127142-69-272 % similar 2-Chlorophenyl isothiocyanate2740-81-071 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-163 % similar 2,3-Dichlorophenyl isocyanate41195-90-861 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-057 % similar 2,3,5,6-Tetrachlorophenyl isothiocyanate22133-95-555 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-049 % similar 1-Naphthyl isothiocyanate551-06-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,5-Dichlorophenyl isothiocyanate3386-42-3 2,6-Dichlorobenzothiazole3622-23-9 3,5-Dichlorophenyl isothiocyanate6590-93-8 1,2-Dichloro-4-isothiocyanatobenzene6590-94-9 2,6-Dichlorophenyl isothiocyanate6590-95-0 2,4-Dichlorophenyl isothiocyanate6590-96-1

Elsewhere

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