chempirical

3-Fluoro-4-methylphenyl isocyanate

C8H6FNOCAS 102561-42-2151.14 g/mol

Open in Covalent MOL file
NOF
Aryl halideIsocyanate

Properties

Molecular formula
C8H6FNO
Molar mass
151.14 g/mol
Exact mass
151.0433 Da
Boiling point
65–70 °C (at 12 Torr)
logP
2.10Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
102561-42-2
SMILES
Cc1ccc(N=C=O)cc1F
InChIKey
FWRCOINKYLERQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3

Weigh it out

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

Names and synonyms

3 names
  • Benzene, 2-fluoro-4-isocyanato-1-methyl-
  • 2-Fluoro-4-isocyanato-1-methylbenzene
  • 1-Fluoro-5-isocyanato-2-methylbenzene

Work with 3-Fluoro-4-methylphenyl 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 diisocyanate584-84-964 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-362 % similar 4-Isocyanato-1-methyl-2-nitrobenzene13471-69-753 % similar 3-Fluorophenyl isocyanate404-71-750 % similar 3-Methylphenyl isocyanate621-29-449 % similar 4-Fluorophenyl isocyanate1195-45-548 % similar 4-Methylphenyl isocyanate622-58-248 % similar 1,3-Diisocyanatobenzene123-61-548 % similar

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

Same formula

2-Fluoro-5-methoxybenzonitrile127667-01-0 1-Fluoro-4-(isocyanatomethyl)benzene132740-43-3 5-Fluoro-2-methoxybenzonitrile189628-38-4 4-Fluoro-3-methoxybenzonitrile243128-37-2 3-Fluoro-4-methoxybenzonitrile331-62-4 5-Fluoro-1,3-dihydroindol-2-one56341-41-4 5-Fluoro-2-methylphenyl isocyanate67191-93-9 7-Fluoro-1,3-dihydro-2H-indol-2-one71294-03-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook