2,4-Dimethoxyphenyl isothiocyanate

C₉H₉NO₂SCAS 33904-03-9195.24 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₉H₉NO₂S
Molar mass: 195.24 g/mol
Exact mass: 195.0354 Da
logP: 2.44Crippen estimate
Polar surface area: 30.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H314 Causes severe skin burns and eye damage97.8% of notifiers
H318 Causes serious eye damage86.7% of notifiers
H332 Harmful if inhaled11.1% of notifiers

Aggregated from 45 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+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, P501

Identifiers

CAS number

33904-03-9

SMILES

COC1=CC(=C(C=C1)N=C=S)OC

InChIKey

CNXSCEPTSXPBTP-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO2S/c1-11-7-3-4-8(10-6-13)9(5-7)12-2/h3-5H,1-2H3

Weigh it out

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

Work with 2,4-Dimethoxyphenyl 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

2,4-Dimethoxyphenyl isocyanate84370-87-666 % similar 2-Methoxyphenyl isothiocyanate3288-04-862 % similar 1-Isothiocyanato-2-methoxy-4-nitrobenzene190774-55-157 % similar 4-Methoxy-2-nitrophenyl isothiocyanate23165-60-857 % similar 4-Methoxyphenyl isothiocyanate2284-20-056 % similar 2-Methoxy-5-methylphenyl isothiocyanate190774-56-255 % similar 1-Isothiocyanato-3-methoxybenzene3125-64-254 % similar 5-Chloro-2-methoxyphenyl isothiocyanate63429-99-254 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,5-Dimethoxyphenyl isothiocyanate104968-58-3 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-0 TOSMIC36635-61-7 2,5-Dimethoxyphenyl isothiocyanate40532-06-7 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook