chempirical

2,5-Dichlorophenyl isothiocyanate

C7H3Cl2NSCAS 3386-42-3204.07 g/mol

Open in Covalent MOL file
ClNSCl
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H3Cl2NS
Molar mass
204.07 g/mol
Exact mass
202.9363 Da
logP
3.73Crippen estimate
Polar surface area
12.4 Ų
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
3386-42-3
SMILES
C1=CC(=C(C=C1Cl)N=C=S)Cl
InChIKey
JHTPBGFVWWSHDL-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H

Weigh it out

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

Work with 2,5-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

4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-264 % similar 2-Chlorophenyl isothiocyanate2740-81-063 % similar 2,5-Dichlorophenyl isocyanate5392-82-563 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-060 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-959 % similar 1-Chloro-2-isothiocyanato-4-(trifluoromethyl)benzene23165-49-358 % similar 5-Chloro-2-methoxyphenyl isothiocyanate63429-99-258 % similar 2,3,4-Trichlorophenyl isothiocyanate127142-69-255 % similar

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

Same formula

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 2,3-Dichlorophenyl isothiocyanate6590-97-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook