5-(2,6-Difluorophenyl)isoxazole
C9H5F2NO, 181.141 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₉H₅F₂NO
- Molecular weight
- 181.141 g/mol
- Exact mass
- 181.03392 g/mol
- Fc1cccc(F)c1-c1ccno1
- InChI=1S/C9H5F2NO/c10-6-2-1-3-7(11)9(6)8-4-5-12-13-8/h1-5H
- AEQWOJOOAJZBRU-UHFFFAOYSA-N
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- logP
- 2.6198
- Topological polar surface area
- 26.03 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 1
- Molar refractivity
- 41.855 cm³/mol
- Fraction sp³ carbons
- 0
- QED drug-likeness
- 0.6754
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 13
- Total atoms, hydrogen included
- 18
- Rings
- 2
- Aromatic rings
- 2
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Halide (C–X)
Aromatic ring
Aromatic ring (five-membered)
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
180 documented reactions involve 5-(2,6-Difluorophenyl)isoxazole, each with a written procedure and a source, and all of them are buchwald–hartwig amination. A few are shown.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Buchwald–Hartwig amination
Buchwald–Hartwig amination · as a reagent
A recorded experiment with its conditions, its yield where one was published, and a link to the source.
Other names for it
The sources also call it 5-(2,6-difluorophenyl)-1,2-oxazole.
Structurally related
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.