chempirical

4-Methoxyphenyl isothiocyanate

C8H7NOSCAS 2284-20-0165.21 g/mol

Open in Covalent MOL file
ONS
EtherIsothiocyanate

Properties

Molecular formula
C8H7NOS
Molar mass
165.21 g/mol
Exact mass
165.0248 Da
Melting point
18 °C
Boiling point
280.5 °C
logP
2.43Crippen estimate
Polar surface area
21.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
2284-20-0
SMILES
COc1ccc(N=C=S)cc1
InChIKey
VRPQCVLBOZOYCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3

Weigh it out

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

Names and synonyms

10 names
  • Benzene, 1-isothiocyanato-4-methoxy-
  • Isothiocyanic acid, p-methoxyphenyl ester
  • 1-Isothiocyanato-4-methoxybenzene
  • p-Anisyl isothiocyanate
  • 4-Anisyl isothiocyanate
  • p-Methoxyphenyl isothiocyanate
  • 4-(Isothiocyanato)anisole
  • NSC 77713
  • 4-Isothiocyanato-1-methoxybenzene
  • 1-Methoxy-4-isothiocyanatobenzene

Work with 4-Methoxyphenyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5-Dimethoxyphenyl isothiocyanate104968-58-366 % similar Bitoscanate4044-65-963 % similar 4-Methoxyphenyl isocyanate5416-93-360 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-059 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-959 % similar 1-Isothiocyanato-4-phenoxybenzene3529-87-158 % similar P-Tolyl isothiocyanate622-59-355 % similar 4-Methoxybenzyl isothiocyanate3694-57-355 % similar

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

Same formula

4-(Methylthio)phenyl isocyanate1632-84-4 3-(Methylthio)phenyl isocyanate28479-19-8 6-Methoxybenzothiazole2942-13-4 1-Isothiocyanato-3-methoxybenzene3125-64-2 2H-1,4-Benzothiazin-3(4H)-one5325-20-2

Elsewhere

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