I590 Exercise 3

Salts, Mixtures, Stereoisomers on STN
CrossFire Gmelin Searching; CrossFire Beilstein Substructure Searching

Due: 23 February 2006

Updated: 22 February 2006 OK TO PRINT OUT.


1. Find each of the following substances in the LREG File. For each, list the CAS Registry Number and Molecular Formula.

a. N,N'-Dimethylbarbituric acid

b. ZnCl2

c. NaOH

d. H2SO4

2. How many salts of sulfuric acid exist in the LREG File?

3. Find in the LREG File the salt of sulfuric acid that contains only Aluminum and Potassium in addition to the sulfuric acid. Write out your strategy for finding this. List the RN and the MF.

4. Find the potassium aluminum salt of sulfuric acid in Gmelin that includes 2 sulfate moieties and 12 water molecules. Hint: Al is 3+ and K is 1+. The water is depicted separately, as is the O4S, which is 2-. Write out your strategy for finding this.

5. Find the Gmelin Registry Number for the substance most commonly understood when represented by the following molecular formulas:

a. ZnCl2

b. NaOH

c. H2SO4

6. In Gmelin how many times are each of these associated with another substance (i.e., each is only a fragment of a compound) in any proportion?

a. ZnCl2

b. NaOH

c. H2SO4

7. ZnCl2 can be found in Gmelin associated with H3BO3 and H2O. Find all substances where that occurs and print out the record for one of them. Hint: You might want to ignore the water in your search strategy in this case.

8. What is the ligand molecular formula in Gmelin for a compound with Ruthenium coordinated with two cyclopentadiene rings?

Find compounds in Gmelin where such a structure has one acyclic group linked to each of the five-membered rings. Obtain a printout that includes ONLY the IDENTIFICATION view and FIELD AVAILABILITY TABLE of one of the answers.

9. Find Lorsban in the LREG file and see if there are any formulations in the database where Lorsban is contained in a mixture of at least 2 components. Write down your search strategy first. Display the record for one of them in the default format (IDE).

10. Find Lorsban in Beilstein and see if the Beilstein database has any records where Lorsban is part of a mixture. How did you find it?
Does Beilstein include mixtures?

11. Search the following in Beilstein. Assume that substitution can occur at any point where it is chemically possible on the molecule.

How many answers did you find?