chempirical

4-Methylphenyl isocyanate

C8H7NOCAS 622-58-2133.15 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C8H7NO
Molar mass
133.15 g/mol
Exact mass
133.0528 Da
Melting point
155–156 °C
Boiling point
71–72 °C (at 13 Torr)
logP
1.96Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
622-58-2
SMILES
Cc1ccc(N=C=O)cc1
InChIKey
MGYGFNQQGAQEON-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

Weigh it out

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

Names and synonyms

8 names
  • Benzene, 1-isocyanato-4-methyl-
  • Isocyanic acid, p-tolyl ester
  • 1-Isocyanato-4-methylbenzene
  • p-Tolyl isocyanate
  • p-Methylphenyl isocyanate
  • 4-Tolyl isocyanate
  • 4-Isocyanatotoluene
  • p-Isocyanatotoluene

Work with 4-Methylphenyl 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

P-Phenylene diisocyanate104-49-471 % similar 3,5-Dimethylphenyl isocyanate54132-75-162 % similar 3-Methylphenyl isocyanate621-29-461 % similar 4-Chlorophenyl isocyanate104-12-158 % similar Phenyl isocyanate103-71-956 % similar Methylene diphenyl diisocyanate101-68-856 % similar 4-Fluorophenyl isocyanate1195-45-556 % similar 4,4′,4′′-Triphenylmethane triisocyanate2422-91-556 % similar

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

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 Benzyl isocyanate3173-56-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook