NIST Chemistry WebBook
Chemfinder is the most comprehensive resource for chemical compound data on the Web at this time. Enter the formula, name, molecular weight, or even a drawn structure fragment of a compound and this database fills in the blanks and returns structural formulas and a few other properties, along with compound-specific MSDS links. The database presently contains over 75000 compounds, although detailed data is available only for a few thousand of the most common compounds. Cambridge provides a free browser plugin that allows you to draw the molecular structure you're searching for in the browser window. If you find yourself using the database regularly, the site will require you to register (registration is free). Searches are (quite reasonably) restricted for bandwidth considerations. A commercial version of the database doesn't have these restrictions.
The Merck Index
Property and spectral data for elements, organic compounds, and small inorganic compounds can be retrieved by chemical formula, name, partial formula, CAS registry number, molecular weight, or by thermochemical properties. The database includes thermochemical data (enthalpies, entropies, heat capacities, ...) for several phases and for reactions and phase transitions, ion energetics data (ionization energies, electron affinities, ...) and spectroscopic information (IR, UV, visible, and mass spectra).
This 2300 page book contains over 10000 compound entries. It is now available on CD ROM. The entries include chemical formulas and structures, physical properties such as density and solubility, references on syntheses, and toxicity and therapeutic category.
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Last Revised 02/15/10.URL: http://antoine.frostburg.edu/chem/senese/101/compounds/faq/print-finding-formulas.shtml