1-Ethoxy-4-isothiocyanatobenzene

C₉H₉NOSCAS 3460-49-9179.24 g/mol

Open in Covalent MOL file

Ether Isothiocyanate

Properties

Molecular formula: C₉H₉NOS
Molar mass: 179.24 g/mol
Exact mass: 179.0405 Da
Melting point: 62 °C
Boiling point: 153–154 °C (at 15 Torr)
logP: 2.82Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed37.5% of notifiers
H302 Harmful if swallowed62.5% of notifiers
H311 Toxic in contact with skin37.5% of notifiers
H312 Harmful in contact with skin62.5% of notifiers
H314 Causes severe skin burns and eye damage87.5% of notifiers
H331 Toxic if inhaled37.5% of notifiers
H332 Harmful if inhaled62.5% of notifiers

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

Precautionary statements

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

3460-49-9

SMILES

CCOc1ccc(N=C=S)cc1

InChIKey

REEKOMRZYJXXNR-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

7 names

Benzene, 1-ethoxy-4-isothiocyanato-
Isothiocyanic acid, p-ethoxyphenyl ester
Phenetole, p-isothiocyanato-
p-Ethoxyphenyl isothiocyanate
4-Ethoxyphenyl isothiocyanate
NSC 108217
1-Isothiocyanato-4-ethoxybenzene

Work with 1-Ethoxy-4-isothiocyanatobenzene

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

1-Ethoxy-4-isocyanatobenzene32459-62-464 % similar 4-Methoxyphenyl isothiocyanate2284-20-059 % similar 4-Benzyloxyphenyl isothiocyanate139768-71-158 % similar 1,4-Diethoxybenzene122-95-256 % similar Bitoscanate4044-65-956 % similar 4-Ethylphenyl isothiocyanate18856-63-855 % similar Ethyl 4-isothiocyanatobenzoate1205-06-754 % similar 1-Isothiocyanato-4-phenoxybenzene3529-87-153 % 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 4-Methoxybenzyl isothiocyanate3694-57-3

Elsewhere

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