1-Ethyl-2-isothiocyanatobenzene

C₉H₉NSCAS 19241-19-1163.24 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 swallowed15.2% of notifiers
H312 Harmful in contact with skin15.2% of notifiers
H314 Causes severe skin burns and eye damage10.9% of notifiers
H315 Causes skin irritation89.1% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H332 Harmful if inhaled15.2% of notifiers
H335 May cause respiratory irritation91.3% of notifiers

Aggregated from 46 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+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

19241-19-1

SMILES

CCc1ccccc1N=C=S

InChIKey

OVAFDUCMHLFDIG-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NS/c1-2-8-5-3-4-6-9(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

5 names

Benzene, 1-ethyl-2-isothiocyanato-
Isothiocyanic acid, o-ethylphenyl ester
2-Ethylphenyl isothiocyanate
o-Ethylphenyl isothiocyanate
2-Ethyl-1-isothiocyanatobenzene

Work with 1-Ethyl-2-isothiocyanatobenzene

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

2-Ethylphenyl isocyanate40411-25-463 % similar 2-Ethyl-6-methylphenyl isothiocyanate66609-04-956 % similar 2-Methylphenyl isothiocyanate614-69-753 % similar 1-Ethoxy-2-isothiocyanatobenzene23163-84-053 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-050 % similar 2-Methoxyphenyl isothiocyanate3288-04-849 % similar 2-Isopropylphenyl isothiocyanate36176-31-549 % similar 2-Chlorophenyl isothiocyanate2740-81-048 % 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 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2 2,6-Dimethylbenzothiazole2941-71-1

Elsewhere

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