4-Methoxybenzyl isothiocyanate

C₉H₉NOSCAS 3694-57-3179.24 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₉H₉NOS
Molar mass: 179.24 g/mol
Exact mass: 179.0405 Da
Boiling point: 133 °C (at 0.7 Torr)
logP: 2.30Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled12.5% of notifiers
H302 Harmful if swallowed87.5% of notifiers
H312 Harmful in contact with skin87.5% of notifiers
H314 Causes severe skin burns and eye damage75% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled87.5% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

3694-57-3

SMILES

COc1ccc(CN=C=S)cc1

InChIKey

IMFQYAJJXFXVMM-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-(isothiocyanatomethyl)-4-methoxy-
Isothiocyanic acid, p-methoxybenzyl ester
1-(Isothiocyanatomethyl)-4-methoxybenzene
p-Methoxybenzyl isothiocyanate
α-Isothiocyanato-p-methoxytoluene
1-Isothiocyanatomethyl-4-methoxybenzene

Work with 4-Methoxybenzyl 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-Methoxybenzyl isocyanate56651-60-664 % similar 3,4-Dimethoxybenzyl isothiocyanate14596-50-063 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-059 % similar Benzyl isothiocyanate622-78-655 % similar 4-Methoxyphenyl isothiocyanate2284-20-055 % similar 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-755 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-955 % similar Bis(4-methoxybenzyl)amine17061-62-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Pyrrol-1-yl)thiophene-2-methanol107073-27-8 2-Methoxy-5-methylphenyl isothiocyanate190774-56-2 (S)-4-Phenyl-1,3-oxazolidine-2-thione190970-57-1 1-Ethoxy-2-isothiocyanatobenzene23163-84-0 5-Methoxy-2-methylbenzothiazole2941-69-7 6-Methoxy-2-methylbenzothiazole2941-72-2 1-Ethoxy-4-isothiocyanatobenzene3460-49-9

Elsewhere

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