chempirical

2,5-Dimethylphenyl isocyanate

C9H9NOCAS 40397-98-6147.18 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C9H9NO
Molar mass
147.18 g/mol
Exact mass
147.0684 Da
logP
2.27Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
40397-98-6
SMILES
Cc1ccc(C)c(N=C=O)c1
InChIKey
SOXVXJQIQVOCAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Benzene, 2-isocyanato-1,4-dimethyl-
  • 2-Isocyanato-1,4-dimethylbenzene
  • NSC 152098
  • 1-Isocyanato-2,5-dimethylbenzene
  • Isocyanato-1,4-dimethylbenzene

Work with 2,5-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

Toluene diisocyanate584-84-968 % similar 5-Fluoro-2-methylphenyl isocyanate67191-93-964 % similar 2-Methylphenyl isocyanate614-68-658 % similar 3,3′-Dimethylbiphenyl 4,4′-diisocyanate91-97-455 % similar 4-Methylphenyl isocyanate622-58-252 % similar 3-Methylphenyl isocyanate621-29-452 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-351 % similar 4-Bromo-2-methylphenyl isocyanate1591-98-650 % 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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