| Category | Getting the information |
| Tools covered | Reaxys |
| Owner | P. Fodran |
| Difficulty | Essential — Day 1 |
Every experiment has two phases: planning and execution. Execution is covered separately in the Lab journal and Setting the reactions pages. This article covers planning, because failing to plan is planning to fail.
We principally use four different databases: Reaxys, SciFinder, Scopus, and Web of Science. Loosely, these fall into two categories: structure search, with Reaxys and SciFinder as the main tools, and keyword search, covered by Scopus and Web of Science.
The two structure-search tools are broadly comparable in performance. An advantage of Reaxys is that it does not require a VPN to access, and finding spectral and physical data for compounds is a bit easier there. The retrosynthesis tool performs slightly better (personal opinion) in SciFinder, which is overall the more robust solution for planning. A reasonable approach is to use Reaxys for daily work and SciFinder for planning. Note that, due to budget constraints, we may in future be limited to just one of the two databases.
Log in via AFAS. This is your query window:
Click Draw. The full structure editor will open. You can either draw the structure yourself or insert it from a name using the banner in the top right.
If you are looking for a specific compound and know its CAS number or SMILES, use the Insert structure from name function. Paste the SMILES string and click the magnifying glass — the structure will be transferred to the structure editor.
For relatively simple compounds, the transferred structure will be easy to recognize. For more complex structures, the visual representation can get messy — don't worry, Reaxys understands even a messy structure, so this doesn't affect your search.
In the top right panel, choose how you want to search: click As drawn for the exact structure, As substructure if you're looking for derivatives, or Similar if you're looking for inspiration and related compounds. Click Transfer to query, you'll be redirected to the title page, then click Search.
Within a few moments, you'll get results for your query.
What you do next depends on what you're looking for. If you want your specific compound, click Substances. If the number of hits looks too high, don't worry — this usually includes mixtures, compounds without defined stereochemistry, and, in the case of salts, different counterions.
If you're looking for physical properties or NMR spectra of a compound, you'll find these in the respective section under your result.
For physical properties, click Physical Data. The section under your result unfolds and you can find the data you're looking for — the list is exhaustive, and if virtually any property has been measured for a given compound, it's very likely you'll find it here. As an example, if you're looking for a melting point, click the melting point panel and you'll get your results:
If you're looking for NMR spectra as a reference, click Spectra and NMR Spectroscopy.
