chempirical

2,6-Dichlorophenyl isothiocyanate

C7H3Cl2NSCAS 6590-95-0204.07 g/mol

Open in Covalent MOL file
SNClCl
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H3Cl2NS
Molar mass
204.07 g/mol
Exact mass
202.9363 Da
Melting point
42–43 °C
Boiling point
128–133 °C (at 2 Torr)
logP
3.73Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
6590-95-0
SMILES
S=C=Nc1c(Cl)cccc1Cl
InChIKey
SUCGVQHNGIQXGD-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H

Weigh it out

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

Names and synonyms

3 names
  • Benzene, 1,3-dichloro-2-isothiocyanato-
  • Isothiocyanic acid, 2,6-dichlorophenyl ester
  • 1,3-Dichloro-2-isothiocyanatobenzene

Work with 2,6-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

1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-269 % similar 2,6-Dichlorophenyl isocyanate39920-37-156 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-155 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-854 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-054 % similar 3-Chlorophenyl isothiocyanate2392-68-950 % similar 2,3,4-Trichlorophenyl isothiocyanate127142-69-248 % similar 2-Isothiocyanato-1,3-bis(1-methylethyl)benzene25343-70-848 % similar

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

Same formula

2,6-Dichlorobenzothiazole3622-23-9 1,2-Dichloro-4-isothiocyanatobenzene6590-94-9 2,4-Dichlorophenyl isothiocyanate6590-96-1

Elsewhere

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