chempirical

(-)-α-Methylbenzyl isocyanate

C9H9NOCAS 14649-03-7147.18 g/mol

Open in Covalent MOL file
NO

Properties

Molecular formula
C9H9NO
Molar mass
147.18 g/mol
Exact mass
147.0684 Da
Melting point
65 °C
Boiling point
42 °C (at 0.1 Torr)
logP
2.08Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
14649-03-7
SMILES
C[C@H](N=C=O)c1ccccc1
InChIKey
JJSCUXAFAJEQGB-QMMMGPOBSA-N
InChI
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1

Weigh it out

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

Names and synonyms

18 names · show all
  • Benzene, [(1S)-1-isocyanatoethyl]-
  • Isocyanic acid, α-methylbenzyl ester, (-)-
  • Benzene, (1-isocyanatoethyl)-, (S)-
  • [(1S)-1-Isocyanatoethyl]benzene
  • (-)-α-Phenylethyl isocyanate
  • (-)-1-Phenylethyl isocyanate
  • (-)-1-Phenethyl isocyanate
  • (-)-(S)-α-Phenethyl isocyanate
  • S-(-)-α-Phenylethyl isocyanate
  • (S)-(-)-α-Methylbenzyl isocyanate
  • (-)-(S)-α-Methylbenzyl isocyanate
  • (S)-α-Methylbenzyl isocyanate
  • (S)-1-Phenylethyl isocyanate
  • (S)-1-Phenethyl isocyanate
  • (-)-(S)-α-Phenylethyl isocyanate
  • (S)-1-Phenyl-1-isocyanatoethane
  • [(S)-1-Isocyanatoethyl]benzene
  • (S)-(-)-Alpha-methylbenzyl isocyanate

Work with (-)-α-Methylbenzyl 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

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