2-(4-Chlorophenethyl) isothicyanate

C₉H₈ClNSCAS 17608-10-5197.68 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₉H₈ClNS
Molar mass: 197.68 g/mol
Exact mass: 197.0066 Da
logP: 2.99Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

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

17608-10-5

SMILES

C1=CC(=CC=C1CCN=C=S)Cl

InChIKey

MRJJYUJULSZFDV-UHFFFAOYSA-N

InChI

InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2

Weigh it out

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

Names and synonyms

1 names

2-(4-Chlorophenyl)ethyl isothiocyanate

Work with 2-(4-Chlorophenethyl) isothicyanate

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-Chloro-4-(isothiocyanatomethyl)benzene3694-45-969 % similar Phenethyl isothiocyanate2257-09-262 % similar 3,4-Dimethoxyphenethyl isothiocyanate21714-25-050 % similar 3-Phenylpropyl isothiocyanate2627-27-250 % similar 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-449 % similar 4-Chlorophenyl isothiocyanate2131-55-748 % similar 2-(4-Chlorophenyl)ethylamine156-41-247 % similar 4-Chlorobenzeneethanol1875-88-342 % similar

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

Same formula

Thiooxine hydrochloride34006-16-1 (5-Chlorobenzo[b]thiophen-3-yl)methanamine71625-90-6

Elsewhere

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