chempirical

(1-Isothiocyanatoethyl)benzene

C9H9NSCAS 32393-32-1163.24 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C9H9NS
Molar mass
163.24 g/mol
Exact mass
163.0456 Da
Boiling point
122–123 °C (at 12 Torr)
logP
2.85Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
32393-32-1
SMILES
CC(N=C=S)c1ccccc1
InChIKey
QQCJPTVZIZVKEZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3

Weigh it out

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

Names and synonyms

5 names
  • Benzene, (1-isothiocyanatoethyl)-
  • Isothiocyanic acid, α-methylbenzyl ester
  • 1-Phenylethyl isothiocyanate
  • α-Methylbenzylisothiocyanate
  • NSC 221236

Work with (1-Isothiocyanatoethyl)benzene

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

(-)-α-Methylbenzyl isocyanate14649-03-760 % similar (+)-α-Methylbenzyl isocyanate33375-06-360 % similar Phenyl isothiocyanate103-72-040 % similar Isopropyl isothiocyanate2253-73-839 % similar 1,1-Diphenylethane612-00-039 % similar Cumene98-82-839 % similar 2-Phenylpropionitrile1823-91-238 % similar (±)-2-Phenylpropylamine582-22-936 % similar

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

Same formula

2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-0 4-(Methylthio)benzeneacetonitrile38746-92-8

Elsewhere

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