Reaction data that powers discovery

Describe your research question. Review model-proposed criteria and reactions, then curate a dataset with sources and processing history.

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Suzuki–Miyaura coupling: 4-bromobenzaldehyde and phenylboronic acid
Pd(OAc)₂ / PPh₃ · Na₂CO₃n-PrOH/H₂O · reflux · 45 min
Org. Synth. 1998, 75, 53
—Reaction records
—Public datasets
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From scattered records to
reusable datasets

Contribute notebook records, literature or existing tables. Preserve author originals, validate records, then search, select and export for a research task.

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Reaction Dataset

Suzuki–Miyaura coupling

Suzuki–Miyaura coupling

DOI: 10.15227/orgsyn.075.0053
Reflux45 min86.3%
Nitroaryl HCS coupling

Nitroaryl HCS coupling

DOI: 10.1021/acs.orglett.0c01269
30 °C30 min96%
Heteroaryl HCS coupling

Heteroaryl HCS coupling

DOI: 10.1021/acs.orglett.0c01269
30 °C30 min98%

From source records to traceable reaction data

Record source-reported materials, conditions and measurements, with only the preparation needed for acceptance.

Normalized reaction recordSuzuki–Miyaura coupling: 4-bromobenzaldehyde and phenylboronic acid
Reaction JSON specification
Suzuki–Miyaura coupling: 4-bromobenzaldehyde and phenylboronic acid
01

Reactants

Give each reactant its own structure and amount fields, linked by their number. Structure cells accept SMILES or complete InChI.

Record limiting status only when explicitly reported. Neither the first reactant nor 1 equiv establishes limiting status.
Reactant 1 structureSource value
reactant_1_structureO=Cc1ccc(Br)cc1
Reactant 1 amountSource value
reactant_1_amount0.270 mol
Reactant 2 structureSource value
reactant_2_structureOB(O)c1ccccc1
Reactant 2 amountSource value
reactant_2_amount1.05 equiv

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iSynth Reaction Dataset

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