3,4-Dimethoxyphenethyl isothiocyanate

C₁₁H₁₃NO₂SCAS 21714-25-0223.29 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₁₁H₁₃NO₂S
Molar mass: 223.29 g/mol
Exact mass: 223.0667 Da
logP: 2.35Crippen estimate
Polar surface area: 30.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% 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 inhaled80% 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

21714-25-0

SMILES

COC1=C(C=C(C=C1)CCN=C=S)OC

InChIKey

GHYFLDWHIVKQLS-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO2S/c1-13-10-4-3-9(5-6-12-8-15)7-11(10)14-2/h3-4,7H,5-6H2,1-2H3

Weigh it out

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

Work with 3,4-Dimethoxyphenethyl 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

3,4-Dimethoxybenzyl isothiocyanate14596-50-072 % similar 3,4-Dimethoxyphenethylamine120-20-757 % similar 2-(3,4-Dimethoxyphenyl)ethanol7417-21-253 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-051 % similar 2-(4-Chlorophenethyl) isothicyanate17608-10-550 % similar Phenethyl isothiocyanate2257-09-250 % similar N-Methylhomoveratrylamine3490-06-050 % similar 4-Methoxybenzyl isothiocyanate3694-57-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Tosyl-2,5-dihydropyrrole16851-72-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook