1-Ethoxy-2-isothiocyanatobenzene

C₉H₉NOSCAS 23163-84-0179.24 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: 2.82Crippen estimate
Polar surface area: 21.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Identifiers

CAS number

23163-84-0

SMILES

CCOc1ccccc1N=C=S

InChIKey

MAHMRCJOZYLGOW-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(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

4 names

Benzene, 1-ethoxy-2-isothiocyanato-
Isothiocyanic acid, o-ethoxyphenyl ester
o-Ethoxyphenyl isothiocyanate
2-Ethoxyphenyl isothiocyanate

Work with 1-Ethoxy-2-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

2-Ethoxyphenyl isocyanate5395-71-166 % similar 1,2-Diethoxybenzene2050-46-653 % similar 1-Ethyl-2-isothiocyanatobenzene19241-19-153 % similar 1-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-153 % similar 2-Methylphenyl isothiocyanate614-69-749 % similar 2-Ethoxybenzonitrile6609-57-046 % similar 1-(2-Bromoethoxy)-2-ethoxybenzene3259-03-844 % similar 2-Fluorophenyl isothiocyanate38985-64-744 % similar

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

Same formula

3-(Pyrrol-1-yl)thiophene-2-methanol107073-27-8 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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