2,6-Difluorobenzoyl isocyanate

C₈H₃F₂NO₂CAS 60731-73-9183.11 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₈H₃F₂NO₂
Molar mass: 183.11 g/mol
Exact mass: 183.0132 Da
Boiling point: 83–88 °C (at NaN Torr)
logP: 1.44Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

60731-73-9

SMILES

O=C=NC(=O)c1c(F)cccc1F

InChIKey

ZRJSABISRHPRSB-UHFFFAOYSA-N

InChI

InChI=1S/C8H3F2NO2/c9-5-2-1-3-6(10)7(5)8(13)11-4-12/h1-3H

Weigh it out

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

Names and synonyms

1 names

Benzoyl isocyanate, 2,6-difluoro-

Work with 2,6-Difluorobenzoyl 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

Benzoyl isocyanate4461-33-050 % similar 1-(2,6-Difluorophenyl)ethanone13670-99-045 % similar 2,6-Difluorobenzoyl chloride18063-02-045 % similar 2,6-Difluorobenzoic acid385-00-245 % similar 2-Fluorophenyl isocyanate16744-98-244 % similar (2,6-Difluorophenyl)phenylmethanone59189-51-443 % similar 1-(2,6-Difluorophenyl)-1-propanone85068-31-142 % similar 3-Fluorophthalic acid1583-67-141 % similar

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

Elsewhere

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