1,4-Difluoro-2-isocyanatobenzene

C₇H₃F₂NOCAS 39718-32-6155.10 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₃F₂NO
Molar mass: 155.10 g/mol
Exact mass: 155.0183 Da
Boiling point: 52–54 °C (at 14 Torr)
logP: 1.93Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

39718-32-6

SMILES

O=C=Nc1cc(F)ccc1F

InChIKey

SNHIIFOXCRYGGY-UHFFFAOYSA-N

InChI

InChI=1S/C7H3F2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H

Weigh it out

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

Names and synonyms

2 names

Benzene, 1,4-difluoro-2-isocyanato-
2,5-Difluorophenyl isocyanate

Work with 1,4-Difluoro-2-isocyanatobenzene

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

5-Fluoro-2-methylphenyl isocyanate67191-93-964 % similar 2-Fluorophenyl isocyanate16744-98-258 % similar 3-Fluorophenyl isocyanate404-71-753 % similar 4-Fluorophenyl isocyanate1195-45-552 % similar 1,2,4-Trifluorobenzene367-23-745 % similar 3-Fluoro-4-methylphenyl isocyanate102561-42-242 % similar 2-Chlorophenyl isocyanate3320-83-040 % similar 2,5-Difluorobenzonitrile64248-64-240 % similar

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

Same formula

2,6-Difluoro-4-hydroxybenzonitrile123843-57-2 2,3-Difluoro-4-hydroxybenzonitrile126162-38-7

Elsewhere

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