chempirical

1-Ethoxy-4-isothiocyanatobenzene

C9H9NOSCAS 3460-49-9179.24 g/mol

Open in Covalent MOL file
ONS
EtherIsothiocyanate

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 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

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 1,4-Diethoxybenzene122-95-256 % similar Bitoscanate4044-65-956 % similar Ethyl 4-isothiocyanatobenzoate1205-06-754 % similar 1-Isothiocyanato-4-phenoxybenzene3529-87-153 % similar 1-Butyl-4-isothiocyanatobenzene23165-44-850 % similar P-Tolyl isothiocyanate622-59-350 % similar

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

Same formula

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