chempirical

2-Isocyanato-1-methoxy-4-methylbenzene

C9H9NO2CAS 59741-04-7163.18 g/mol

Open in Covalent MOL file
ONO
EtherIsocyanate

Properties

Molecular formula
C9H9NO2
Molar mass
163.18 g/mol
Exact mass
163.0633 Da
logP
1.97Crippen estimate
Polar surface area
38.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
59741-04-7
SMILES
CC1=CC(=C(C=C1)OC)N=C=O
InChIKey
IDOHLSFNBKNRRJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c1-7-3-4-9(12-2)8(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

1 names
  • 2-Methoxy-5-methylphenyl isocyanate

Work with 2-Isocyanato-1-methoxy-4-methylbenzene

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-Methoxy-5-methylphenyl isothiocyanate190774-56-267 % similar 4-Chloro-2-isocyanato-1-methoxybenzene55440-54-565 % similar 2,5-Dimethylphenyl isocyanate40397-98-660 % similar 2-Methoxyphenyl isocyanate700-87-860 % similar 2-Fluoro-5-methylphenyl isocyanate190774-50-657 % similar 2,4-Dimethoxyphenyl isocyanate84370-87-655 % similar 3,4-Dimethoxytoluene494-99-552 % similar 2,4-Dimethylanisole6738-23-449 % similar

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

Same formula

2,6-Diacetylpyridine1129-30-2 1-Phenyl-1,2-propanedione 2-oxime119-51-7 4-Acetamidobenzaldehyde122-85-0 (3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone132127-34-5 2-Hydroxy-7,8-dihydro-5(6H)-quinolinone15450-69-8 (±)-Indoline-2-carboxylic acid16851-56-2 2,6-Dimethoxybenzonitrile16932-49-3 2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook