2-Methoxy-5-methylphenyl isothiocyanate

C₉H₉NOSCAS 190774-56-2179.24 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₉H₉NOS
Molar mass: 179.24 g/mol
Exact mass: 179.0405 Da
logP: 2.74Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed11.4% of notifiers
H312 Harmful in contact with skin11.4% of notifiers
H314 Causes severe skin burns and eye damage97.7% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H332 Harmful if inhaled11.4% of notifiers

Aggregated from 44 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+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

190774-56-2

SMILES

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

InChIKey

CYKFAZDMLSXWKZ-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NOS/c1-7-3-4-9(11-2)8(5-7)10-6-12/h3-5H,1-2H3

Weigh it out

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

Work with 2-Methoxy-5-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

2,5-Dimethoxyphenyl isothiocyanate40532-06-769 % similar 2-Isocyanato-1-methoxy-4-methylbenzene59741-04-767 % similar 5-Chloro-2-methoxyphenyl isothiocyanate63429-99-265 % similar 3-Isothiocyanato-4-methoxy-1,1'-biphenyl206761-68-462 % similar 2,5-Dimethylphenyl isothiocyanate19241-15-760 % similar 2-Methoxyphenyl isothiocyanate3288-04-860 % similar 1-Isothiocyanato-2,4-dimethylbenzene39842-01-856 % similar 2,4-Dimethoxyphenyl isothiocyanate33904-03-955 % similar

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

Same formula

3-(Pyrrol-1-yl)thiophene-2-methanol107073-27-8 (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 4-Methoxybenzyl isothiocyanate3694-57-3

Elsewhere

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