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CBE 459: Senior Design Project - Identifying Chemical Compounds

As you may remember from organic chemistry, there are many, many ways in which to name a chemical compound. This can make the retrieval of information quite difficult; one source may use one naming scheme, while a second uses a different method, and a third relies on CAS Registry Numbers (a chemical's "Social Security number:" a unique number assigned to exactly one compound) or molecular formulae.

Do not fear! You can use the following sources to find many synonyms, as well as the CAS Numbers and formulae, for many compounds, particularly organic compounds. Do not be put off if you need to try several different sources before you find the compound that you seek. It is most helpful to use these synonym sources to locate the CAS number for your compound, as most chemistry sources contain a CAS number index. However, you can also use them to find synonyms or formulae for your compounds and then try the different names in your various sources. For further guidance, consult the Information on Chemical Nomenclature guide.

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Beilstein/Gmelin CrossFire

Download the client software (you will be prompted to authenticate using your PennKey or Gold Biomedical card), or use the clients already installed in the Chemistry or Engineering Library.

Beilstein and Gmelin are wonderful sources to use when you don't know any name for the compound because they rely strongly on graphical searching. Use the structure editor to draw your compound, and then search the database. Each record contains at least one name for the compound, as well as the CAS Number and formula. You can also search for synonyms and structures by molecular formula or by a name. Be careful in name searching, though, as the databases were originally written in German! For help using the CrossFire databases, please contact Judith Currano.

Chemfinder.com

Online at http://www.chemfinder.com

Chemfinder is created by a company called CambridgeSoft, which also produces the popular drawing software ChemDraw. You can search a database of several thousand compounds by common or chemical name, structure (with a downloadable structure plug-in), formula, or CAS Number. Entries include physical properties (color, melting point, boiling point, molecular weight, etc.), a hefty list of synonyms, a structural representation of the compound in two or three dimensions, and links to other scientific online sources that contain information about the compound. Chemfinder.com also links to an excellent combined chemical catalog, ChemACX.

CRC Handbook of Chemistry and Physics

Available in print, with the latest edition at Chemistry Circulation QD65.M315, older editions are at Engineering Reference and Chemistry Reading Room QD65.M315.

The CRC Handbook contains short synonym lists for each of its organic compounds. The list of compounds is indexed by chemical name, formula, and CAS Number, and it contains various physical and spectra data.

Dictionary of Chemical Names and Synonyms

Philip H. Howard and Michael Neal
Chemistry Reading Room TP9.H65 1992

Entries contain CAS Numbers, synonyms, linear structural representations, molecular formulae, and molecular weights. The compounds are arranged numerically by CAS Number, and the source has a name index and a formula index.

Dictionary of Organic Compounds

Chemistry Reading Room QD246.D5 1996 v.1-9

Entries include a structural representation (in most cases), molecular formula, melting point or boiling point, density (when applicable), molecular weight, CAS Number, several synonyms, and references to the literature dealing with spectral data, preparation and purification, isolation (if a natural product), and derivatives. The dictionary is arranged alphabetically by compound name and includes formula, CAS Number, and name indices.

Handbook of Compressed Gases

Compressed Gas Association
Engineering Reference TP761.C65 H36 1990
Chemistry Reference TP761.C65 H36 1990

Discusses the handling, shipping and storing of compressed gases in compliance with safety standards and properties; also includes the manufacture, uses, safe handling, shipping, and containers for individual compressed gases and mixtures.

Handbook of Data on Organic Compounds

David R. Lide and G. W. A. Milne
Chemistry Reading Room QD257.7 H36 1994 v.1-7

Entries include names and a short list of synonyms, CAS Numbers, formulae, structural representations, references to the compound in the print Beilstein Handbuch or the Merck Index, melting point or boiling point, density (when applicable), solubilities, and spectral peaks for mass spectra, infrared spectra, Raman spectra, and proton NMR. The source includes name, CAS Number, and formula indices.

Merck Index

12th edition at Chemistry Circulation, older editions in Chemistry Reading Room RS51.M4

Contains data on organic compounds and biologicals only. Entries include names, synonyms, various physical properties (mp/bp, density, molecular weight, etc.), pharmacological and toxicity data, formula, CAS Number, structural representations (in most cases), and references to the literature dealing with pharmacology, preparation and purification, derivatives, etc. Among other useful tables in the back of the book, it contains a table of common or trade names associated with their Chemical Abstracts names and Registry Numbers. The compounds are arranged alphabetically with a synonym and a formula index.

Names, Synonyms, and Structures of Organic Compounds

Chemistry Reading Room QD291.N36 1995 v.1-3

Compounds are arranged by CAS Number, with name and formula indices. Entries include the compound's chemical name, a list of synonyms, the CAS Number, and a structural representation.

NIST Chemistry Web Book

Online at http://webbook.nist.gov/chemistry

Data on organic and inorganic including synonyms, CAS Numbers, thermodynamic information, physical properties, structures, and spectra. Search by name, molecular weight, CAS Number, formula, or by structure, with a downloaded structure plug-in.

SciFinder Scholar

Client software
Download it from http://proxy.library.upenn.edu:5545/eresources/clients/scifinder/sfs_client.html or use the clients already installed in the Chemistry or Engineering Library.

SciFinder has probably the best list of synonyms for most compounds. Search by name, structure, formula, or CAS Number, and retrieve a record that includes synonyms, CAS Number, official CAS name, pKas, proton affinity, and a structural representation or gene sequence, among other things. Use these records to link directly into the literature and retrieve articles about the compound or to link to commercial availability or regulatory information.