chempirical

2,6-Dimethylphenyl isocyanate

C9H9NOCAS 28556-81-2147.18 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C9H9NO
Molar mass
147.18 g/mol
Exact mass
147.0684 Da
Boiling point
87–89 °C (at 12 Torr)
logP
2.27Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
28556-81-2
SMILES
Cc1cccc(C)c1N=C=O
InChIKey
YQLRKXVEALTVCZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 2-isocyanato-1,3-dimethyl-
  • Isocyanic acid, 2,6-xylyl ester
  • 2-Isocyanato-1,3-dimethylbenzene
  • 2,6-Xylyl isocyanate
  • NSC 165602
  • 2,6-Dimethylphenyleneisocyanate

Work with 2,6-Dimethylphenyl 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

2-Methylphenyl isocyanate614-68-661 % similar 2,3-Dimethylphenyl isocyanate1591-99-760 % similar 2-Isothiocyanato-1,3-dimethylbenzene19241-16-857 % similar 2,6-Dichlorophenyl isocyanate39920-37-154 % similar Toluene 2,6-diisocyanate91-08-752 % similar 2-Isocyanato-1,3-bis(1-methylethyl)benzene28178-42-952 % similar Toluene diisocyanate584-84-950 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-348 % 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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