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1,2-Benzisoxazole

An aromatic compound, C7H5NO, 119.123 g/mol. Appears in 180 documented reactions.

verified record, Organic — aromatic compound, 1 measured properties, 180 documented reactions

Identifiers

Molecular formula
C₇H₅NO
Molecular weight
119.123 g/mol
Exact mass
119.037114 g/mol
IUPAC name
1,2-benzoxazole
SMILES
c1ccc2oncc2c1
InChI
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
InChIKey
KTZQTRPPVKQPFO-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

LogP
1.63measured · SangsterLogP

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
119.12 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
119.037113783 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
1.6calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
26 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
105calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
0calculated · reference compound database
H-bond acceptors
2calculated · reference compound database
logP
1.8278calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
26.03 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
0calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
2calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
0calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
34.009 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.5283calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
9
Total atoms, hydrogen included
14
Rings
2
Aromatic rings
2
Stereocentres
0
Formal charge
0

Functional groups

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

  • Aromatic ring (five-membered)

    A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

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 1,2-Benzisoxazole, 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.

All 40 buchwald–hartwig amination records

Other names for it

The systematic name on this record is 1,2-benzoxazole.

The sources also call it Benz(d)isoxazole, DTXSID20181567, RefChem:791005, DTXCID60104058, Benzo[d]isoxazole, 1,2-benzoxazole, Indoxazene, benzisoxazole, 4,5-Benzisoxazole, 1-Oxa-2-aza-1H-indene, MFCD00005852.

Structurally related

Nothing structurally close to 1,2-Benzisoxazole has a page here yet.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under 0–9

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C7H5NO in a calculation, with every element's contribution shown.

Molarity calculator

Grams of 1,2-Benzisoxazole for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.