chempirical

Phenethyl isocyanate

C9H9NOCAS 1943-82-4147.18 g/mol

Open in Covalent MOL file
ON
Isocyanate

Properties

Molecular formula
C9H9NO
Molar mass
147.18 g/mol
Exact mass
147.0684 Da
Density
1.0618 g/mL (at 20 °C)
Boiling point
109–111 °C (at 13 Torr)
logP
1.56Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
1943-82-4
SMILES
O=C=NCCc1ccccc1
InChIKey
HACRKYQRZABURO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

Weigh it out

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

Names and synonyms

6 names
  • Benzene, (2-isocyanatoethyl)-
  • Isocyanic acid, phenethyl ester
  • Phenethyl alcohol, isocyanate
  • (2-Isocyanatoethyl)benzene
  • 2-Phenylethyl isocyanate
  • β-Phenylethyl isocyanate

Work with Phenethyl isocyanate

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

Benzyl isocyanate3173-56-665 % similar Phenethyl isothiocyanate2257-09-257 % similar M-Xylylene diisocyanate3634-83-152 % similar 3-Phenylpropyl isothiocyanate2627-27-245 % similar Tetramethylene diisocyanate4538-37-844 % similar Bibenzyl103-29-743 % similar Phenyl isocyanate103-71-943 % similar Hexamethylene diisocyanate822-06-042 % similar

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

Same formula

5-Methoxyindole1006-94-6 (4-Methoxyphenyl)acetonitrile104-47-2 Indole-4-methanol1074-85-7 1H-Indole-7-methanol1074-87-9 Indole-5-methanol1075-25-8 6-Hydroxymethylindole1075-26-9 3,4-Dihydroisoquinolin-1(2H)-one1196-38-9 2-Methyl-1H-indol-5-ol13314-85-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook