chempirical

1-(Isocyanatomethyl)-2-methylbenzene

C9H9NOCAS 56651-58-2147.18 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C9H9NO
Molar mass
147.18 g/mol
Exact mass
147.0684 Da
Density
1.0756 g/mL (at 20 °C)
Boiling point
98–99 °C (at 8 Torr)
logP
1.83Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
56651-58-2
SMILES
Cc1ccccc1CN=C=O
InChIKey
VNHPWTGETWKSLP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

3 names
  • Benzene, 1-(isocyanatomethyl)-2-methyl-
  • o-Methylbenzyl isocyanate
  • 2-Methylbenzyl isocyanate

Work with 1-(Isocyanatomethyl)-2-methylbenzene

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 isocyanate3173-56-652 % similar 2-Methylphenyl isocyanate614-68-648 % similar 2-Methylphenylacetonitrile22364-68-745 % similar 2,6-Dimethylphenyl isocyanate28556-81-245 % similar M-Xylylene diisocyanate3634-83-145 % similar 1-Ethyl-2-methylbenzene611-14-345 % similar 2-Methylbenzyl chloride552-45-444 % similar 2-Methylbenzyl bromide89-92-944 % 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

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