chempirical

1-Isothiocyanato-3-methoxybenzene

C8H7NOSCAS 3125-64-2165.21 g/mol

Open in Covalent MOL file
ONS
EtherIsothiocyanate

Properties

Molecular formula
C8H7NOS
Molar mass
165.21 g/mol
Exact mass
165.0248 Da
Density
1.145 g/mL (at 30 °C)
Boiling point
105–106 °C (at 0.45 Torr)
logP
2.43Crippen estimate
Polar surface area
21.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
3125-64-2
SMILES
COc1cccc(N=C=S)c1
InChIKey
WHBYCPUKGYEYFU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1-isothiocyanato-3-methoxy-
  • Isothiocyanic acid, m-methoxyphenyl ester
  • m-Methoxyphenyl isothiocyanate
  • 3-Methoxyphenyl isothiocyanate
  • m-Anisyl isothiocyanate
  • 3-Anisyl isothiocyanate

Work with 1-Isothiocyanato-3-methoxybenzene

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

3,5-Dimethoxyphenyl isothiocyanate104968-58-368 % similar 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-057 % similar 3-Methylphenyl isothiocyanate621-30-756 % similar 3-Chlorophenyl isothiocyanate2392-68-953 % similar 3-Fluorophenyl isothiocyanate404-72-853 % similar 1,3-Dimethoxybenzene151-10-052 % similar 3-Bromophenyl isothiocyanate2131-59-151 % similar 3-Ethylphenyl isothiocyanate19241-20-451 % similar

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

Same formula

4-(Methylthio)phenyl isocyanate1632-84-4 4-Methoxyphenyl isothiocyanate2284-20-0 3-(Methylthio)phenyl isocyanate28479-19-8 6-Methoxybenzothiazole2942-13-4 2H-1,4-Benzothiazin-3(4H)-one5325-20-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook