chempirical

4-Methoxybenzyl isothiocyanate

C9H9NOSCAS 3694-57-3179.24 g/mol

Open in Covalent MOL file
ONS
EtherIsothiocyanate

Properties

Molecular formula
C9H9NOS
Molar mass
179.24 g/mol
Exact mass
179.0405 Da
Boiling point
133 °C (at 0.7 Torr)
logP
2.30Crippen estimate
Polar surface area
21.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
3694-57-3
SMILES
COc1ccc(CN=C=S)cc1
InChIKey
IMFQYAJJXFXVMM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1-(isothiocyanatomethyl)-4-methoxy-
  • Isothiocyanic acid, p-methoxybenzyl ester
  • 1-(Isothiocyanatomethyl)-4-methoxybenzene
  • p-Methoxybenzyl isothiocyanate
  • α-Isothiocyanato-p-methoxytoluene
  • 1-Isothiocyanatomethyl-4-methoxybenzene

Work with 4-Methoxybenzyl 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

1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-059 % similar Benzyl isothiocyanate622-78-655 % similar 4-Methoxyphenyl isothiocyanate2284-20-055 % similar 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-755 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-955 % similar Bis(4-methoxybenzyl)amine17061-62-050 % similar 4-(α-L-Rhamnosyloxy)benzyl isothiocyanate73255-40-048 % similar N-Methyl-4-methoxybenzylamine702-24-947 % 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 1-Ethoxy-4-isothiocyanatobenzene3460-49-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook