chempirical

Phenethyl isothiocyanate

C9H9NSCAS 2257-09-2163.24 g/mol

Open in Covalent MOL file
SN
Isothiocyanate

Properties

Molecular formula
C9H9NS
Molar mass
163.24 g/mol
Exact mass
163.0456 Da
Density
1.0942 g/mL (at 20 °C)
Melting point
203–205 °C
Boiling point
139–140 °C
logP
2.33Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
2257-09-2
SMILES
S=C=NCCc1ccccc1
InChIKey
IZJDOKYDEWTZSO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

Weigh it out

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

Names and synonyms

13 names · show all
  • Benzene, (2-isothiocyanatoethyl)-
  • Isothiocyanic acid, phenethyl ester
  • (2-Isothiocyanatoethyl)benzene
  • Phenethyl mustard oil
  • β-Phenylethyl isothiocyanate
  • Phenylethyl isothiocyanate
  • Phenylethyl mustard oil
  • 2-Phenylethyl isothiocyanate
  • β-Phenethyl isothiocyanate
  • NSC 87868
  • JC 5411
  • 1-(2-Isothiocyanatoethyl)benzene
  • Beta-phenylethyl isothiocyanate

Work with Phenethyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Phenylpropyl isothiocyanate2627-27-280 % similar Benzyl isothiocyanate622-78-665 % similar Phenethyl isocyanate1943-82-457 % similar 1-Chloro-3-(isothiocyanatomethyl)benzene3694-58-444 % similar 1,4-Diisothiocyanatobutane4430-51-744 % similar Bibenzyl103-29-743 % similar Phenyl isothiocyanate103-72-043 % similar 1,3-Diphenylpropane1081-75-042 % 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 2,6-Dimethylbenzothiazole2941-71-1 (1-Isothiocyanatoethyl)benzene32393-32-1 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-0 4-(Methylthio)benzeneacetonitrile38746-92-8

Elsewhere

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