chempirical

2,3-Dimethylphenyl isocyanate

C9H9NOCAS 1591-99-7147.18 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
88–90 °C (at 9.5 Torr)
logP
2.27Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1591-99-7
SMILES
Cc1cccc(N=C=O)c1C
InChIKey
KNHJIEOCVVIBIV-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

3 names
  • Benzene, 1-isocyanato-2,3-dimethyl-
  • Isocyanic acid, 2,3-xylyl ester
  • 1-Isocyanato-2,3-dimethylbenzene

Work with 2,3-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 2,6-diisocyanate91-08-778 % similar 2-Methylphenyl isocyanate614-68-669 % similar 2,6-Dimethylphenyl isocyanate28556-81-260 % similar 1,5-Naphthalene diisocyanate3173-72-653 % similar Toluene diisocyanate584-84-953 % similar 3,3′-Dimethylbiphenyl 4,4′-diisocyanate91-97-450 % similar 2,5-Dimethylphenyl isocyanate40397-98-649 % similar 1-Iodo-2-isocyanatobenzene128255-31-248 % 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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