chempirical

1-Isocyanato-2-(1-methylethyl)benzene

C10H11NOCAS 56309-56-9161.20 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C10H11NO
Molar mass
161.20 g/mol
Exact mass
161.0841 Da
logP
2.78Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
56309-56-9
SMILES
CC(C)c1ccccc1N=C=O
InChIKey
MWBSQVPLYJZPTG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1-isocyanato-2-(1-methylethyl)-
  • o-Cumenyl isocyanate
  • 2-Isopropylphenyl isocyanate
  • 1-Isocyanato-2-isopropylbenzene
  • 1-Isocyanato-2-(propan-2-yl)benzene
  • 1-Isocyanato-2-propan-2-ylbenzene

Work with 1-Isocyanato-2-(1-methylethyl)benzene

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-Isocyanato-1,3-bis(1-methylethyl)benzene28178-42-965 % similar 2-Methylphenyl isocyanate614-68-653 % similar Toluene 2,6-diisocyanate91-08-750 % similar 2-Methoxyphenyl isocyanate700-87-849 % similar 1-Iodo-2-isocyanatobenzene128255-31-248 % similar 2-Fluorophenyl isocyanate16744-98-248 % similar 2-Chlorophenyl isocyanate3320-83-048 % similar 1,5-Naphthalene diisocyanate3173-72-648 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Ethoxy-1H-indole10501-17-4 5-Methoxy-2-methylindole1076-74-0 1,2,3,4-Tetrahydro-benzo(b)azepin-5-one1127-74-8 4-Phenyl-2-pyrrolidinone1198-97-6 N-Benzylacrylamide13304-62-6 3-(Methylphenylamino)-2-propenal14189-82-3 1-Acetylindoline16078-30-1 2,5,6-Trimethylbenzoxazole19219-98-8

Elsewhere

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