chempirical

Benzyl isocyanate

C8H7NOCAS 3173-56-6133.15 g/mol

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Properties

Molecular formula
C8H7NO
Molar mass
133.15 g/mol
Exact mass
133.0528 Da
Density
1.0838 g/mL (at 20 °C)
Melting point
259–261 °C
Boiling point
88–91 °C (at 20 Torr)
logP
1.52Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
3173-56-6
SMILES
O=C=NCc1ccccc1
InChIKey
YDNLNVZZTACNJX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Weigh it out

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

Names and synonyms

7 names
  • Benzene, (isocyanatomethyl)-
  • Isocyanic acid, benzyl ester
  • (Isocyanatomethyl)benzene
  • α-Isocyanatotoluene
  • Phenylmethyl isocyanate
  • NSC 118415
  • 1-(Isocyanatomethyl)benzene

Work with Benzyl 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

(+)-Mandelonitrile10020-96-9 5-Methylbenzoxazole10531-78-9 4-Hydroxybenzyl cyanide14191-95-8 3-Methoxybenzonitrile1527-89-5 5-Hydroxyindole1953-54-4 6-Hydroxyindole2380-86-1 1H-Indol-4-ol2380-94-1 Isoindolinone480-91-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook