4-Ethylphenyl isothiocyanate

C₉H₉NSCAS 18856-63-8163.24 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₉H₉NS
Molar mass: 163.24 g/mol
Exact mass: 163.0456 Da
logP: 2.98Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H314 Causes severe skin burns and eye damage97.8% of notifiers
H318 Causes serious eye damage86.7% of notifiers
H332 Harmful if inhaled11.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

18856-63-8

SMILES

CCC1=CC=C(C=C1)N=C=S

InChIKey

XXLWCGRHJFEMQH-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NS/c1-2-8-3-5-9(6-4-8)10-7-11/h3-6H,2H2,1H3

Weigh it out

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

Work with 4-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

1-Butyl-4-isothiocyanatobenzene23165-44-865 % similar Bitoscanate4044-65-963 % similar p-Tolyl isothiocyanate622-59-355 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-955 % similar Phenyl isothiocyanate103-72-050 % similar 1,4-Diethylbenzene105-05-550 % similar 4-Isothiocyanatobenzenamine15191-25-050 % similar 4-Fluorophenyl isothiocyanate1544-68-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dimethylphenyl isothiocyanate1539-20-4 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 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1

Elsewhere

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