chempirical

3,5-Dimethylphenyl isocyanate

C9H9NOCAS 54132-75-1147.18 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
54132-75-1
SMILES
Cc1cc(C)cc(N=C=O)c1
InChIKey
DZSGDHNHQAJZCO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

4 names
  • Benzene, 1-isocyanato-3,5-dimethyl-
  • 1-Isocyanato-3,5-dimethylbenzene
  • 3,5-Xylylisocyanate
  • 3,5-Dimethyl-1-isocyanatobenzene

Work with 3,5-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

3-Methylphenyl isocyanate621-29-467 % similar 4-Methylphenyl isocyanate622-58-262 % similar 3,5-Dichlorophenyl isocyanate34893-92-052 % similar P-Phenylene diisocyanate104-49-450 % similar 1,3-Diisocyanatobenzene123-61-550 % similar 2,5-Dimethylphenyl isocyanate40397-98-647 % similar Toluene diisocyanate584-84-947 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-345 % 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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