3-Ethylphenyl isothiocyanate

C9H9NSCAS 19241-20-4163.24 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
116 °C (at 7 Torr)
logP
2.98Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
19241-20-4
SMILES
CCc1cccc(N=C=S)c1
InChIKey
FRMFJQIVPNSSPX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

3 names
  • Benzene, 1-ethyl-3-isothiocyanato-
  • Isothiocyanic acid, m-ethylphenyl ester
  • 1-Ethyl-3-isothiocyanatobenzene

Work with 3-Ethylphenyl 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

m-Tolylisothiocyanate621-30-756 % similar 3-Chlorophenyl isothiocyanate2392-68-953 % similar 3-Fluorophenyl isothiocyanate404-72-853 % similar 3-Benzyloxyphenyl isothiocyanate206559-36-653 % similar 1,3-Diethylbenzene141-93-552 % similar 3-Bromophenyl isothiocyanate2131-59-151 % similar 3-Iodophenylisothiocyanate3125-73-351 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dimethylphenyl isothiocyanate1539-20-4 4-Ethylphenyl isothiocyanate18856-63-8 2,5-Dimethylphenyl isothiocyanate19241-15-7 2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook