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1-Isothiocyanato-4-phenoxybenzene

C13H9NOSCAS 3529-87-1227.28 g/mol

Open in Covalent MOL file
SNO
EtherIsothiocyanate

Properties

Molecular formula
C13H9NOS
Molar mass
227.28 g/mol
Exact mass
227.0405 Da
Melting point
42 °C
Boiling point
143 °C (at 0.2 Torr)
logP
4.21Crippen estimate
Polar surface area
21.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
3529-87-1
SMILES
S=C=Nc1ccc(Oc2ccccc2)cc1
InChIKey
ZKITXAAKDFPASL-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NOS/c16-10-14-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H

Weigh it out

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

Names and synonyms

4 names
  • Benzene, 1-isothiocyanato-4-phenoxy-
  • Isothiocyanic acid, p-phenoxyphenyl ester
  • 4-Isothiocyanatodiphenyl ether
  • 4-Phenoxyphenyl isothiocyanate

Work with 1-Isothiocyanato-4-phenoxybenzene

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

Phenyl isothiocyanate103-72-065 % similar Bitoscanate4044-65-960 % similar 4-Methoxyphenyl isothiocyanate2284-20-058 % similar 1-Ethoxy-4-isothiocyanatobenzene3460-49-953 % similar 1,4-Diphenoxybenzene3061-36-752 % similar 2-Isothiocyanato-1,3-bis(1-methylethyl)-5-phenoxybenzene80058-93-151 % similar 4-Cyanophenyl isothiocyanate2719-32-650 % similar 4-Isothiocyanatobenzenamine15191-25-048 % similar

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

Same formula

Dibenzo[B,F][1,4]thiazepin-11(10H)-one3159-07-7 2-(2′-Hydroxyphenyl)benzothiazole3411-95-8

Elsewhere

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