2,4,6-Trimethylphenyl isothiocyanate

C₁₀H₁₁NSCAS 6095-82-5177.26 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₁₀H₁₁NS
Molar mass: 177.26 g/mol
Exact mass: 177.0612 Da
logP: 3.35Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed12.8% of notifiers
H312 Harmful in contact with skin12.8% of notifiers
H314 Causes severe skin burns and eye damage12.8% of notifiers
H319 Causes serious eye irritation87.2% of notifiers
H332 Harmful if inhaled12.8% of notifiers
H413 May cause long lasting harmful effects to aquatic life83% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

6095-82-5

SMILES

CC1=CC(=C(C(=C1)C)N=C=S)C

InChIKey

KKYMYPLVBCVDPL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2,4,6-Trimethylphenyl 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

4-Bromo-2,6-dimethylphenyl isothiocyanate32265-82-066 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-861 % similar 1-Isothiocyanato-2,4-dimethylbenzene39842-01-858 % similar 3,5-Dimethylphenyl isothiocyanate40046-30-857 % similar 2,5-Dimethylphenyl isothiocyanate19241-15-753 % similar 2-Chloro-6-methylphenyl isothiocyanate19241-34-052 % similar 4-Isothiocyanato-1,2-dimethylbenzene19241-17-947 % similar p-Tolyl isothiocyanate622-59-347 % 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-Ethyl-6-methylphenyl isothiocyanate66609-04-9 4-Isopropylphenyl isothiocyanate89007-45-4

Elsewhere

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