2-Ethyl-6-methylphenyl isothiocyanate

C₁₀H₁₁NSCAS 66609-04-9177.26 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₁₀H₁₁NS
Molar mass: 177.26 g/mol
Exact mass: 177.0612 Da
logP: 3.29Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 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

66609-04-9

SMILES

CCC1=CC=CC(=C1N=C=S)C

InChIKey

IPCSOFYQRXYMDN-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NS/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3

Weigh it out

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

Work with 2-Ethyl-6-methylphenyl 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

2-Isothiocyanato-1,3-dimethylbenzene19241-16-868 % similar 2-Ethyl-6-methylphenyl isocyanate75746-71-367 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-058 % similar 1-Ethyl-2-isothiocyanatobenzene19241-19-156 % similar 1-Ethyl-2-methylbenzene611-14-348 % similar 2,3-Dimethylphenyl isothiocyanate1539-20-447 % similar 2-Ethyl-6-methylaniline24549-06-247 % similar 2-Methylphenyl isothiocyanate614-69-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Phenylpropyl isothiocyanate2627-27-2 2-Isopropylphenyl isothiocyanate36176-31-5 2,5,6-Trimethylbenzothiazole5683-41-0 2,4,6-Trimethylphenyl isothiocyanate6095-82-5 4-Isopropylphenyl isothiocyanate89007-45-4

Elsewhere

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