chempirical

2,4-Dichlorophenyl isothiocyanate

C7H3Cl2NSCAS 6590-96-1204.07 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
58–59 °C
Boiling point
139–142 °C (at 13 Torr)
logP
3.73Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
6590-96-1
SMILES
S=C=Nc1ccc(Cl)cc1Cl
InChIKey
WVBNZZHGECFCSH-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H

Weigh it out

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

Names and synonyms

5 names
  • Benzene, 2,4-dichloro-1-isothiocyanato-
  • Isothiocyanic acid, 2,4-dichlorophenyl ester
  • 2,4-Dichloro-1-isothiocyanatobenzene
  • AF 100
  • AF 100 (antifouling agent)

Work with 2,4-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-1-isothiocyanato-2-methylbenzene23165-53-964 % similar 2,4-Dichlorophenyl isocyanate2612-57-963 % similar 1,2,4-Trichloro-5-isothiocyanatobenzene23165-46-060 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-259 % similar 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-258 % similar 2,3,4-Trichlorophenyl isothiocyanate127142-69-255 % similar 3-Chlorophenyl isothiocyanate2392-68-952 % similar 3-Chloro-o-tolyl isothiocyanate19241-35-151 % 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 2,6-Dichlorophenyl isothiocyanate6590-95-0

Elsewhere

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