3,5-Dichlorophenyl isothiocyanate

C₇H₃Cl₂NSCAS 6590-93-8204.07 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

6590-93-8

SMILES

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

InChIKey

JLEMKZDHFGCHLO-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3,5-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

3-Chlorophenyl isothiocyanate2392-68-967 % similar 4-Chlorophenyl isothiocyanate2131-55-762 % similar 3,5-Dichlorophenyl isocyanate34893-92-058 % similar 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-257 % similar 3,5-Dimethylphenyl isothiocyanate40046-30-850 % similar 3,5-Dimethoxyphenyl isothiocyanate104968-58-345 % similar 3,5-Bis(trifluoromethyl)phenyl isothiocyanate23165-29-945 % similar 3-Fluorophenyl isothiocyanate404-72-845 % 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 1,2-Dichloro-4-isothiocyanatobenzene6590-94-9 2,6-Dichlorophenyl isothiocyanate6590-95-0 2,4-Dichlorophenyl isothiocyanate6590-96-1 2,3-Dichlorophenyl isothiocyanate6590-97-2

Elsewhere

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