1-Ethoxy-2-isothiocyanatobenzene

C9H9NOSCAS 23163-84-0179.24 g/mol

Open in Covalent MOL file
ONS
EtherIsothiocyanate

Properties

Molecular formula
C9H9NOS
Molar mass
179.24 g/mol
Exact mass
179.0405 Da
logP
2.82Crippen estimate
Polar surface area
21.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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 2-Methoxyphenyl isothiocyanate3288-04-862 % similar 1,2-Diethoxybenzene2050-46-653 % similar 1-Ethyl-2-isothiocyanatobenzene19241-19-153 % similar 1-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-153 % similar 2-Ethoxycarbonylphenyl isothiocyanate99960-09-552 % similar 2-Methylphenyl isothiocyanate614-69-749 % similar 2-Ethoxybenzonitrile6609-57-046 % 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 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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